All Stories

  1. Direct evidence of low work function on SrVO3 cathode using thermionic electron emission microscopy and high-field ultraviolet photoemission spectroscopy

    Article • APL Materials, June 2024, American Institute of Physics

    Professor Dane Morgan

  2. Time dependence of SrVO3 thermionic electron emission properties

    Article • Journal of Applied Physics, February 2024, American Institute of Physics

    Professor Dane Morgan

  3. Modular dimerization of organic radicals for stable and dense flow battery catholyte

    Article • Nature Energy, August 2023, Springer Science + Business Media

    Professor Dane Morgan

  4. Substantial lifetime enhancement for Si-based photoanodes enabled by amorphous TiO2 coating with improved stoichiometry

    Article • Nature Communications, April 2023, Springer Science + Business Media

    Professor Dane Morgan

  5. Investigating Thermionic Emission Properties of Polycrystalline Perovskite BaMoO3

    Article • IEEE Transactions on Electron Devices, April 2023, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  6. Work Function: Fundamentals, Measurement, Calculation, Engineering, and Applications

    Article • Physical Review Applied, March 2023, American Physical Society (APS)

    Professor Dane Morgan

  7. Physical Factors Governing the Shape of the Miram Curve Knee in Thermionic Emission

    Article • IEEE Transactions on Electron Devices, March 2023, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  8. In situ observation of medium range ordering and crystallization of amorphous TiO2 ultrathin films grown by atomic layer deposition

    Article • APL Materials, January 2023, American Institute of Physics

    Professor Dane Morgan

  9. Distribution of atomic rearrangement vectors in a metallic glass

    Article • Journal of Applied Physics, November 2022, American Institute of Physics

    Ajay Annamareddy, Professor Dane Morgan

  10. Demonstration of Low Work Function Perovskite SrVO3 Using Thermionic Electron Emission

    Article • Advanced Functional Materials, August 2022, Wiley

    Professor Dane Morgan

  11. Calibration after bootstrap for accurate uncertainty quantification in regression models

    Article • npj Computational Materials, May 2022, Springer Science + Business Media

    Professor Dane Morgan

  12. Machine learning for impurity charge-state transition levels in semiconductors from elemental properties using multi-fidelity datasets

    Article • The Journal of Chemical Physics, March 2022, American Institute of Physics

    Professor Dane Morgan

  13. Electronic Structure-Based Descriptors for Oxide Properties and Functions

    Article • Accounts of Chemical Research, January 2022, American Chemical Society (ACS)

    Professor Dane Morgan

  14. Molecular dynamic characteristic temperatures for predicting metallic glass forming ability

    Article • Computational Materials Science, January 2022, Elsevier

    Professor Dane Morgan

  15. Graph network based deep learning of bandgaps

    Article • The Journal of Chemical Physics, October 2021, American Institute of Physics

    Professor Dane Morgan

  16. Work Function Trends and New Low-Work-Function Boride and Nitride Materials for Electron Emission Applications

    Article • The Journal of Physical Chemistry C, August 2021, American Chemical Society (ACS)

    Professor Dane Morgan

  17. Impact of Nonuniform Thermionic Emission on the Transition Behavior Between Temperature-and Space-Charge-Limited Emission

    Article • IEEE Transactions on Electron Devices, July 2021, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  18. Fast Surface Dynamics on a Metallic Glass Nanowire

    Article • ACS Nano, June 2021, American Chemical Society (ACS)

    Professor Dane Morgan

  19. Combined ab-initio and empirical model for irradiated metal alloys with a focus on uranium alloy fuel thermal conductivity

    Article • Journal of Nuclear Materials, June 2021, Elsevier

    Professor Dane Morgan

  20. First principles inelastic mean free paths coupled with Monte Carlo simulation of secondary electron yield of Cu-Ni, Cu-Zn, and Mo-Li

    Article • Journal of Applied Physics, May 2021, American Institute of Physics

    Professor Dane Morgan

  21. Deciphering water-solid reactions during hydrothermal corrosion of SiC

    Article • Acta Materialia, May 2021, Elsevier

    Professor Dane Morgan

  22. Mechanisms of bulk and surface diffusion in metallic glasses determined from molecular dynamics simulations

    Article • Acta Materialia, May 2021, Elsevier

    Professor Dane Morgan

  23. Factors correlating to enhanced surface diffusion in metallic glasses

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Professor Dane Morgan

  24. A combined ab-initio and empirical model for thermal conductivity of concentrated metal alloys with the focus on binary uranium alloys

    Article • Materialia, March 2021, Elsevier

    Professor Dane Morgan

  25. Erratum: “Understanding the interplay of surface structure and work function in oxides: A case study on SrTiO3” [APL Mater. 8, 071110 (2020)]

    Article • APL Materials, January 2021, American Institute of Physics

    Professor Dane Morgan

  26. Microalloying effect in ternary Al-Sm-X (X = Ag, Au, Cu) metallic glasses studied by ab initio molecular dynamics

    Article • Computational Materials Science, December 2020, Elsevier

    Professor Dane Morgan

  27. Understanding the interplay of surface structure and work function in oxides: A case study on SrTiO3

    Article • APL Materials, July 2020, American Institute of Physics

    Professor Dane Morgan

  28. Opportunities and Challenges for Machine Learning in Materials Science

    Article • Annual Review of Materials Research, July 2020, Annual Reviews

    Professor Dane Morgan

  29. Semi-adsorption-controlled growth window for half-Heusler FeVSb epitaxial films

    Article • Physical Review Materials, July 2020, American Physical Society (APS)

    Professor Dane Morgan

  30. Simulation of Cu precipitation in Fe-Cu dilute alloys with cluster mobility

    Article • Materials & Design, June 2020, Elsevier

    Professor Dane Morgan

  31. Radiation-induced segregation in a ceramic

    Article • Nature Materials, May 2020, Springer Science + Business Media

    Professor Dane Morgan

  32. Comment on “Thermal vacancies in random alloys in the single-site mean-field approximation”

    Article • April 2020, American Physical Society (APS)

    Professor Dane Morgan

  33. An Unexpected Role of H During SiC Corrosion in Water

    Article • The Journal of Physical Chemistry C, April 2020, American Chemical Society (ACS)

    Professor Dane Morgan

  34. The Materials Simulation Toolkit for Machine learning (MAST-ML): An automated open source toolkit to accelerate data-driven materials research

    Article • Computational Materials Science, April 2020, Elsevier

    Professor Dane Morgan

  35. Thermodynamic stability analysis of Bi-containing III-V quaternary alloys and the effect of epitaxial strain

    Article • Journal of Physics and Chemistry of Solids, March 2020, Elsevier

    Professor Dane Morgan

  36. Assessing Graph‐based Deep Learning Models for Predicting Flash Point

    Article • Molecular Informatics, February 2020, Wiley

    Professor Dane Morgan

  37. Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

    Article • The Journal of Physical Chemistry A, February 2020, American Chemical Society (ACS)

    Professor Dane Morgan

  38. The incommensurately modulated structures of low-temperature labradorite feldspars: a single-crystal X-ray and neutron diffraction study

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, January 2020, International Union of Crystallography

    Professor Dane Morgan

  39. Effect of Nonuniform Emission on Miram Curves

    Article • IEEE Transactions on Plasma Science, January 2020, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  40. Tuning perovskite oxides by strain: Electronic structure, properties, and functions in (electro)catalysis and ferroelectricity

    Article • Materials Today, December 2019, Elsevier

    Professor Dane Morgan

  41. CuMnNiSi precipitate evolution in irradiated reactor pressure vessel steels: Integrated Cluster Dynamics and experiments

    Article • Acta Materialia, November 2019, Elsevier

    Professor Dane Morgan

  42. Error assessment and optimal cross-validation approaches in machine learning applied to impurity diffusion

    Article • Computational Materials Science, November 2019, Elsevier

    Professor Dane Morgan

  43. Density functional theory modeling of cation diffusion in bulk tetragonal zirconia

    Article • October 2019, Wiley

    Professor Dane Morgan

  44. A kinetic lattice Monte Carlo study of post-irradiation annealing of model reactor pressure vessel steels

    Article • Journal of Nuclear Materials, October 2019, Elsevier

    Professor Dane Morgan

  45. A Statistical Method for Emulation of Computer Models With Invariance-Preserving Properties, With Application to Structural Energy Prediction

    Article • Journal of the American Statistical Association, September 2019, Taylor & Francis

    Professor Dane Morgan, Xiao Nie

  46. Massive Vacancy Concentration Yields Strong Room-Temperature Ferromagnetism in Two-Dimensional ZnO

    Article • Nano Letters, September 2019, American Chemical Society (ACS)

    Professor Dane Morgan

  47. Prediction of concrete coefficient of thermal expansion and other properties using machine learning

    Article • Construction and Building Materials, September 2019, Elsevier

    Professor Dane Morgan

  48. The incommensurately modulated structures of volcanic plagioclase: displacement, ordering and phase transition

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, July 2019, International Union of Crystallography

    Professor Dane Morgan

  49. On the Elevated Temperature Thermal Stability of Nanoscale Mn-Ni-Si Precipitates Formed at Lower Temperature in Highly Irradiated Reactor Pressure Vessel Steels

    Article • Scientific Reports, July 2019, Springer Science + Business Media

    Professor Dane Morgan

  50. The O–O Bonding and Hydrogen Storage in the Pyrite-type PtO2

    Article • Inorganic Chemistry, June 2019, American Chemical Society (ACS)

    Professor Dane Morgan

  51. Exploring effective charge in electromigration using machine learning

    Article • MRS Communications, June 2019, Springer Science + Business Media

    Professor Dane Morgan

  52. Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High‐Efficiency Solar Cells

    Article • Advanced Functional Materials, April 2019, Wiley

    Professor Dane Morgan

  53. New frontiers for the materials genome initiative

    Article • npj Computational Materials, April 2019, Springer Science + Business Media

    Professor Dane Morgan

  54. StructOpt: A modular materials structure optimization suite incorporating experimental data and simulated energies

    Article • Computational Materials Science, April 2019, Elsevier

    Professor Dane Morgan

  55. Factors controlling surface oxygen exchange in oxides

    Article • Nature Communications, March 2019, Springer Science + Business Media

    Professor Dane Morgan

  56. Fast approximate STEM image simulations from a machine learning model

    Article • Advanced Structural and Chemical Imaging, March 2019, Springer Science + Business Media

    Professor Dane Morgan

  57. Assessing Correlations of Perovskite Catalytic Performance with Electronic Structure Descriptors

    Article • Chemistry of Materials, January 2019, American Chemical Society (ACS)

    Professor Dane Morgan

  58. Valleyite: A new magnetic mineral with the sodalite-type structure

    Article • American Mineralogist, January 2019, Mineralogical Society of America

    Professor Dane Morgan

  59. Flux effects in precipitation under irradiation – Simulation of Fe-Cr alloys

    Article • Acta Materialia, November 2018, Elsevier

    Professor Dane Morgan

  60. Factors Controlling Oxygen Interstitial Diffusion in the Ruddlesden–Popper Oxide La2–xSrxNiO4+δ

    Article • Chemistry of Materials, October 2018, American Chemical Society (ACS)

    Professor Dane Morgan

  61. Corrosion of Si, C, and SiC in molten salt

    Article • Corrosion Science, October 2018, Elsevier

    Professor Dane Morgan

  62. Iron valence and partitioning between post-perovskite and ferropericlase in the Earth’s lowermost mantle

    Article • Physics of The Earth and Planetary Interiors, September 2018, Elsevier

    Professor Dane Morgan

  63. Combined ab initio and empirical model of the thermal conductivity of uranium, uranium-zirconium, and uranium-molybdenum

    Article • Physical Review Materials, August 2018, American Physical Society (APS)

    Professor Dane Morgan

  64. Automated defect analysis in electron microscopic images

    Article • npj Computational Materials, July 2018, Springer Science + Business Media

    Professor Dane Morgan

  65. Predicting the thermodynamic stability of perovskite oxides using machine learning models

    Article • Computational Materials Science, July 2018, Elsevier

    Professor Dane Morgan

  66. Precipitation in Fe-Cu and Fe-Cu-Mn model alloys under irradiation: Dose rate effects

    Article • Acta Materialia, July 2018, Elsevier

    Professor Dane Morgan

  67. Thermodynamics and kinetics of core-shell versus appendage co-precipitation morphologies: an example in the Fe-Cu-Mn-Ni-Si system

    Article • Acta Materialia, July 2018, Elsevier

    Professor Dane Morgan

  68. Frontiers in Thermionic Cathode Research

    Article • IEEE Transactions on Electron Devices, June 2018, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  69. Data and Supplemental information for Predicting the thermodynamic stability of perovskite oxides using machine learning models

    Article • Data in Brief, May 2018, Elsevier

    Professor Dane Morgan

  70. First-principles investigation on diffusion mechanism of alloying elements in dilute Zr alloys

    Article • Acta Materialia, May 2018, Elsevier

    Professor Dane Morgan

  71. Transition state redox during dynamical processes in semiconductors and insulators

    Article • NPG Asia Materials, April 2018, Springer Science + Business Media

    Professor Dane Morgan

  72. Combining theory and experiment to model electron emission from polycrystalline tungsten cathode surfaces

    Article • April 2018, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  73. Perovskite electron emitters: Computational prediction and preliminary experimental assessment of novel low work function cathodes

    Article • April 2018, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  74. Work function and stability of adsorbed Ba, O, and Ba-O species on an array of tungsten surfaces

    Article • April 2018, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  75. Multi-technique characterization of the precipitates in thermally aged and neutron irradiated Fe-Cu and Fe-Cu-Mn model alloys: Atom probe tomography reconstruction implications

    Article • Acta Materialia, March 2018, Elsevier

    Professor Dane Morgan

  76. A first-principles and experimental study of helium diffusion in periclase MgO

    Article • Physics and Chemistry of Minerals, February 2018, Springer Science + Business Media

    Professor Dane Morgan

  77. CALPHAD modeling and ab initio calculations of the Np-U-Zr system

    Article • Computational Materials Science, February 2018, Elsevier

    Professor Dane Morgan

  78. Material Discovery and Design Principles for Stable, High Activity Perovskite Cathodes for Solid Oxide Fuel Cells

    Article • Advanced Energy Materials, January 2018, Wiley

    Professor Dane Morgan

  79. Strain control of oxygen kinetics in the Ruddlesden-Popper oxide La1.85Sr0.15CuO4

    Article • Nature Communications, January 2018, Nature

    Professor Dane Morgan

  80. Cluster dynamics modeling of Mn-Ni-Si precipitates in ferritic-martensitic steel under irradiation

    Article • Journal of Nuclear Materials, January 2018, Elsevier

    Professor Dane Morgan

  81. Role of pre-existing point defects on primary damage production and amorphization in silicon carbide (β-SiC)

    Article • Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, January 2018, Elsevier

    Professor Dane Morgan

  82. Increased stability of CuZrAl metallic glasses prepared by physical vapor deposition

    Article • Journal of Alloys and Compounds, December 2017, Elsevier

    Professor Dane Morgan

  83. Stretching Epitaxial La0.6Sr0.4CoO3−δ for Fast Oxygen Reduction

    Article • The Journal of Physical Chemistry C, November 2017, American Chemical Society (ACS)

    Professor Dane Morgan

  84. Work function and surface stability of tungsten-based thermionic electron emission cathodes

    Article • APL Materials, November 2017, American Institute of Physics

    Professor Dane Morgan

  85. Strain effects on oxygen vacancy formation energy in perovskites

    Article • Solid State Ionics, November 2017, Elsevier

    Professor Dane Morgan

  86. Polarity-driven oxygen vacancy formation in ultrathin LaNiO3 films on

    Article • Physical Review Materials, October 2017, American Physical Society (APS)

    Professor Dane Morgan

  87. Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1−...

    Article • Physical Review Applied, October 2017, American Physical Society (APS)

    Professor Dane Morgan

  88. Thermodynamic and kinetic modeling of Mn-Ni-Si precipitates in low-Cu reactor pressure vessel steels

    Article • Acta Materialia, October 2017, Elsevier

    Professor Dane Morgan

  89. Cs diffusion in SiC high-energy grain boundaries

    Article • Journal of Applied Physics, September 2017, American Institute of Physics

    Professor Dane Morgan

  90. Local Dielectric Breakdown Path alongc‐Axis Planar Boundaries in Cr2O3Thin Films

    Article • Advanced Materials Interfaces, August 2017, Wiley

    Professor Dane Morgan

  91. Ab Initio Modeling of Electrolyte Molecule Ethylene Carbonate Decomposition Reaction on Li(Ni,Mn,Co)O2 Cathode Surface

    Article • ACS Applied Materials & Interfaces, June 2017, American Chemical Society (ACS)

    Professor Dane Morgan

  92. Stability of ferrous-iron-rich bridgmanite under reducing midmantle conditions

    Article • Proceedings of the National Academy of Sciences, June 2017, Proceedings of the National Academy of Sciences

    Professor Dane Morgan

  93. Robust FCC solute diffusion predictions from ab-initio machine learning methods

    Article • Computational Materials Science, June 2017, Elsevier

    Professor Dane Morgan

  94. Density Functional Theory Modeling of A-site Cation Diffusion in Bulk LaMnO3±δfor Solid Oxide Fuel Cell Cathodes

    Article • ECS Transactions, May 2017, The Electrochemical Society

    Professor Dane Morgan

  95. Optimization of self-interstitial clusters in 3C-SiC with genetic algorithm

    Article • Journal of Nuclear Materials, May 2017, Elsevier

    Professor Dane Morgan

  96. Integrated modeling of second phase precipitation in cold-worked 316 stainless steels under irradiation

    Article • Acta Materialia, May 2017, Elsevier

    Professor Dane Morgan

  97. Continuum model for hydrogen pickup in zirconium alloys of LWR fuel cladding

    Article • Journal of Applied Physics, April 2017, American Institute of Physics

    Professor Dane Morgan

  98. High-throughput computational screening for low work function perovskite electron emitters

    Article • April 2017, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  99. Toward a statistical model of electron emission from tungsten cathode surfaces

    Article • April 2017, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  100. Atomic Layer Deposited MgO: A Lower Overpotential Coating for Li[Ni0.5Mn0.3Co0.2]O2 Cathode

    Article • ACS Applied Materials & Interfaces, March 2017, American Chemical Society (ACS)

    Professor Dane Morgan

  101. Nanoscale Voltage Enhancement at Cathode Interfaces in Li-Ion Batteries

    Article • Chemistry of Materials, February 2017, American Chemical Society (ACS)

    Professor Dane Morgan

  102. Iron partitioning between ferropericlase and bridgmanite in the Earth's lower mantle

    Article • Journal of Geophysical Research Solid Earth, February 2017, American Geophysical Union (AGU)

    Professor Dane Morgan

  103. Evolution of small defect clusters in ion-irradiated 3C-SiC: Combined cluster dynamics modeling and experimental study

    Article • Acta Materialia, February 2017, Elsevier

    Professor Dane Morgan

  104. Understanding and reducing deleterious defects in the metastable alloy GaAsBi

    Article • NPG Asia Materials, January 2017, Nature

    Professor Dane Morgan

  105. The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion

    Article • Computational Materials Science, January 2017, Elsevier

    Professor Dane Morgan

  106. High-throughput computational design of cathode coatings for Li-ion batteries

    Article • Nature Communications, December 2016, Nature

    Professor Dane Morgan

  107. Development of an Electrochemical Oxygen Sensor for Liquid Sodium Using a Yttria Stabilized Zirconia Electrolyte

    Article • Journal of The Electrochemical Society, December 2016, The Electrochemical Society

    Professor Dane Morgan

  108. Factors controlling oxygen migration barriers in perovskites

    Article • Solid State Ionics, November 2016, Elsevier

    Professor Dane Morgan

  109. Counterintuitive Reconstruction of the Polar O-Terminated ZnO Surface with Zinc Vacancies and Hydrogen

    Article • The Journal of Physical Chemistry Letters, October 2016, American Chemical Society (ACS)

    Professor Dane Morgan

  110. Observations of defect structure evolution in proton and Ni ion irradiated Ni-Cr binary alloys

    Article • Journal of Nuclear Materials, October 2016, Elsevier

    Professor Dane Morgan

  111. First-principles predictions of electronic properties of GaAs1-x-yPyBix and GaAs1-x-yPy<...

    Article • Applied Physics Letters, September 2016, American Institute of Physics

    Professor Dane Morgan

  112. Enhancement of oxygen surface exchange on epitaxial La0.6Sr0.4Co0.2Fe0.8O3-δ thin films using advanced heterostructured oxide interface engineering

    Article • MRS Communications, August 2016, Springer Science + Business Media

    Professor Dane Morgan

  113. Response to letter “Electron correlation and relativity of the 5f electrons in the UZr alloy system”

    Article • Journal of Nuclear Materials, August 2016, Elsevier

    Professor Dane Morgan

  114. Ag diffusion in SiC high-energy grain boundaries: Kinetic Monte Carlo study with first-principle calculations

    Article • Computational Materials Science, August 2016, Elsevier

    Professor Dane Morgan

  115. High-throughput ab-initio dilute solute diffusion database

    Article • Scientific Data, July 2016, Nature

    Professor Dane Morgan

  116. Radiation-induced mobility of small defect clusters in covalent materials

    Article • July 2016, American Physical Society (APS)

    Professor Dane Morgan

  117. Ab initio energetics for modeling phase stability of the Np-U system

    Article • Journal of Nuclear Materials, July 2016, Elsevier

    Professor Dane Morgan

  118. A New Partial Atomic Layer Deposition Coating Technique to Assess Battery Cycle-Performance Effects of Different Surface Sites of LiNi0.5Mn0.3Co0.2O2

    Article • ECS Meeting Abstracts, June 2016, The Electrochemical Society

    Professor Dane Morgan

  119. First Principles Study on Lithium Transport through Crystalline and Amorphous Materials for Discovery of Battery Coatings

    Article • ECS Meeting Abstracts, June 2016, The Electrochemical Society

    Professor Dane Morgan

  120. Nanoscale Mixed-Oxide Coatings for Improving Rate Performance of Li[Ni0.5Mn0.3Co0.2]O2 Cathode in a Rechargeable Li-Ion Battery

    Article • ECS Meeting Abstracts, June 2016, The Electrochemical Society

    Professor Dane Morgan

  121. Theoretical Modeling of Protective Cathode Coatings and Cathode/Coating Interfaces in Li-Ion Batteries

    Article • ECS Meeting Abstracts, June 2016, The Electrochemical Society

    Professor Dane Morgan

  122. Simulated spatial and temporal dependence of chromium concentration in pure Fe and Fe-14%Cr under high dpa ion irradiation

    Article • Journal of Nuclear Materials, June 2016, Elsevier

    Professor Dane Morgan

  123. Thermal diffusion boron doping of single-crystal natural diamond

    Article • Journal of Applied Physics, May 2016, American Institute of Physics

    Professor Dane Morgan

  124. Understanding and Controlling the Work Function of Perovskite Oxides Using Density Functional Theory

    Article • Advanced Functional Materials, May 2016, Wiley

    Professor Dane Morgan

  125. Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La1–xSrx)2MO4±δ (M = Co, Ni, Cu)

    Article • The Journal of Physical Chemistry Letters, May 2016, American Chemical Society (ACS)

    Professor Dane Morgan

  126. Catalytic Activity and Stability of Oxides: The Role of Near-Surface Atomic Structures and Compositions

    Article • Accounts of Chemical Research, May 2016, American Chemical Society (ACS)

    Professor Dane Morgan

  127. Corrigendum to “Origin of Fe3+ in Fe-containing, Al-free mantle silicate perovskite” [Earth Planet. Sci. Lett. 409 (2014) 319–328]

    Article • Earth and Planetary Science Letters, May 2016, Elsevier

    Professor Dane Morgan

  128. Reply to “Comment on ‘Correlation and relativistic effects in U metal and U-Zr alloy: Validation ofab initioapproaches’ ”

    Article • April 2016, American Physical Society (APS)

    Professor Dane Morgan

  129. Integrated Computational and Experimental Structure Refinement for Nanoparticles

    Article • ACS Nano, April 2016, American Chemical Society (ACS)

    Professor Dane Morgan

  130. Atomic Layer Deposition of Al2O3–Ga2O3 Alloy Coatings for Li[Ni0.5Mn0.3Co0.2]O2 Cathode to Improve Rate Performance in Li-Ion Battery

    Article • ACS Applied Materials & Interfaces, April 2016, American Chemical Society (ACS)

    Professor Dane Morgan

  131. Ab initio prediction of threshold displacement energies in ZrC

    Article • Journal of Nuclear Materials, April 2016, Elsevier

    Professor Dane Morgan

  132. Doped strontium vanadate: Computational design of a stable, low work function material

    Article • April 2016, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  133. Effect of carbon ion irradiation on Ag diffusion in SiC

    Article • Journal of Nuclear Materials, April 2016, Elsevier

    Professor Dane Morgan

  134. Microstructural processes in irradiated materials

    Article • Journal of Nuclear Materials, April 2016, Elsevier

    Professor Dane Morgan

  135. Optimizing AlF3 atomic layer deposition using trimethylaluminum and TaF5: Application to high voltage Li-ion battery cathodes

    Article • Journal of Vacuum Science & Technology A Vacuum Surfaces and Films, March 2016, American Vacuum Society

    Professor Dane Morgan

  136. Origins of Large Voltage Hysteresis in High-Energy-Density Metal Fluoride Lithium-Ion Battery Conversion Electrodes

    Article • Journal of the American Chemical Society, February 2016, American Chemical Society (ACS)

    Professor Dane Morgan

  137. Nanometre-thick single-crystalline nanosheets grown at the water–air interface

    Article • Nature Communications, January 2016, Nature

    Professor Dane Morgan

  138. Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors

    Article • The Journal of Physical Chemistry Letters, January 2016, American Chemical Society (ACS)

    Professor Dane Morgan

  139. Correction: Ab initio and empirical defect modeling of LaMnO3±δ for solid oxide fuel cell cathodes

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Professor Dane Morgan

  140. Correction: Strain effects on oxygen migration in perovskites

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Professor Dane Morgan

  141. Microstructural Evolution of Type 304 and 316 Stainless Steels Under Neutron Irradiation at LWR Relevant Conditions

    Article • JOM, December 2015, Springer Science + Business Media

    Professor Dane Morgan

  142. Grain boundary diffusion of Ag through polycrystalline SiC in TRISO fuel particles

    Article • Journal of Nuclear Materials, December 2015, Elsevier

    Professor Dane Morgan

  143. Corrigendum to “Ab initio energetics of charge compensating point defects: A case study on MgO” [Comput. Mater. Sci. 73 (2013) 41–55]

    Article • Computational Materials Science, November 2015, Elsevier

    Professor Dane Morgan

  144. Redox condition in molten salts and solute behavior: A first-principles molecular dynamics study

    Article • Journal of Nuclear Materials, October 2015, Elsevier

    Professor Dane Morgan

  145. Evidence for cascade overlap and grain boundary enhanced amorphization in silicon carbide irradiated with Kr ions

    Article • Acta Materialia, October 2015, Elsevier

    Professor Dane Morgan

  146. Pt Catalyst Degradation in Aqueous and Fuel Cell Environments studied via In-Operando Anomalous Small-Angle X-ray Scattering

    Article • Electrochimica Acta, August 2015, Elsevier

    Professor Dane Morgan

  147. Revealing New Atomic-scale Information about Materials by Improving the Quality and Quantifiability of Aberration-corrected STEM Data

    Article • Microscopy and Microanalysis, August 2015, Oxford University Press (OUP)

    Professor Dane Morgan

  148. First-principles studies on molecular beam epitaxy growth ofGaAs1−x<...

    Article • Physical Review B, July 2015, American Physical Society (APS)

    Professor Dane Morgan

  149. Strain-compensated GaAs1−yPy/GaAs1−zBiz/GaAs1−yPyquantum wells for laser applications

    Article • Semiconductor Science and Technology, July 2015, Institute of Physics Publishing

    Professor Dane Morgan

  150. Thermodynamic and kinetic modeling of oxide precipitation in nanostructured ferritic alloys

    Article • Acta Materialia, June 2015, Elsevier

    Professor Dane Morgan

  151. 2H and 27Al Solid-State NMR Study of the Local Environments in Al-Doped 2-Line Ferrihydrite, Goethite, and Lepidocrocite

    Article • Chemistry of Materials, May 2015, American Chemical Society (ACS)

    Professor Dane Morgan

  152. Joint Experimental and Computational 17O and 1H Solid State NMR Study of Ba2In2O4(OH)2 Structure and Dynamics

    Article • Chemistry of Materials, May 2015, American Chemical Society (ACS)

    Professor Dane Morgan

  153. Ab initiodefect energetics of perovskite (001) surfaces for solid oxide fuel cells: A comparative study ofLaMnO

    Article • Physical Review B, May 2015, American Physical Society (APS)

    Professor Dane Morgan

  154. Characterization of microstructure and property evolution in advanced cladding and duct: Materials exposed to high dose and elevated temperature

    Article • Journal of Materials Research, May 2015, Springer Science + Business Media

    Professor Dane Morgan

  155. Strontium vanadate: An ultra-low work function electron emission material

    Article • April 2015, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  156. Grain boundary character dependence of radiation-induced segregation in a model Ni–Cr alloy

    Article • Journal of Materials Research, March 2015, Springer Science + Business Media

    Professor Dane Morgan

  157. Local strain effect on the band gap engineering of graphene by a first-principles study

    Article • Applied Physics Letters, February 2015, American Institute of Physics

    Professor Dane Morgan

  158. Defect kinetics and resistance to amorphization in zirconium carbide

    Article • Journal of Nuclear Materials, February 2015, Elsevier

    Professor Dane Morgan

  159. Corrigendum to “Ab initio based rate theory model of radiation induced amorphization in β-SiC” [J. Nucl. Mater. 414 (2011) 431–439]

    Article • Journal of Nuclear Materials, February 2015, Elsevier

    Professor Dane Morgan

  160. Genetic algorithm optimization of defect clusters in crystalline materials

    Article • Computational Materials Science, February 2015, Elsevier

    Professor Dane Morgan

  161. Oxygen surface exchange kinetics and stability of (La,Sr)2CoO4±δ/La1−xSrxMO3−δ (M = Co and Fe) hetero-interfaces at intermediate temperatures

    Article • Journal of Materials Chemistry A, January 2015, Royal Society of Chemistry

    Professor Dane Morgan, Mr Wesley T Hong

  162. Strain effects on oxygen migration in perovskites

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Dane Morgan

  163. Lithium transport through lithium-ion battery cathode coatings

    Article • Journal of Materials Chemistry A, January 2015, Royal Society of Chemistry

    Professor Dane Morgan

  164. Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO3(B = Cr, Mn, Fe, Co and Ni)

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Dane Morgan

  165. Origin of Fe3+ in Fe-containing, Al-free mantle silicate perovskite

    Article • Earth and Planetary Science Letters, January 2015, Elsevier

    Professor Dane Morgan

  166. In-Operando Anomalous Small-Angle X-Ray Scattering Investigation of Pt 3 Co Catalyst Degradation in Aqueous and Fuel Cell Environments

    Article • Journal of The Electrochemical Society, January 2015, The Electrochemical Society

    Professor Dane Morgan

  167. Atomistic modeling of the order–disorder phase transformation in the Ni2Cr model alloy

    Article • Acta Materialia, December 2014, Elsevier

    Professor Dane Morgan

  168. Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces

    Article • Scientific Reports, October 2014, Springer Science + Business Media

    Professor Dane Morgan

  169. Kinetic Monte Carlo simulation of the effective diffusivity in grain boundary networks

    Article • Computational Materials Science, October 2014, Elsevier

    Professor Dane Morgan

  170. Effects of confinements on morphology of InxGa1−xAs thin film grown on sub-micron patterned GaAs substrate: Elastoplastic phase field model

    Article • Journal of Applied Physics, September 2014, American Institute of Physics

    Professor Dane Morgan

  171. GaAs1−y−zPyBiz, an alternative reduced band gap alloy system lattice-matched to GaAs

    Article • Applied Physics Letters, September 2014, American Institute of Physics

    Professor Dane Morgan

  172. Thermodynamic evaluation of the Np–Zr system using CALPHAD and ab initio methods

    Article • Journal of Nuclear Materials, September 2014, Elsevier

    Professor Dane Morgan

  173. Electron Emission Energy Barriers and Stability of Sc2O3 with Adsorbed Ba and Ba–O

    Article • The Journal of Physical Chemistry C, August 2014, American Chemical Society (ACS)

    Professor Dane Morgan

  174. Dynamic layer rearrangement during growth of layered oxide films by molecular beam epitaxy

    Article • Nature Materials, August 2014, Springer Science + Business Media

    Professor Dane Morgan

  175. Morphology of Amorphous Pockets in SiC Irradiated with 1 MeV Kr Ions

    Article • Microscopy and Microanalysis, August 2014, Oxford University Press (OUP)

    Professor Dane Morgan

  176. Enhanced Oxygen Surface Exchange Kinetics and Stability on Epitaxial La 0.8 Sr 0.2 CoO 3−δ Thin Films by La 0.8 Sr 0.2 MnO 3−δ Decoration

    Article • The Journal of Physical Chemistry C, July 2014, American Chemical Society (ACS)

    Mr Wesley T Hong, Professor Dane Morgan

  177. Ab initio molecular dynamics simulation of interstitial diffusion in Ni–Cr alloys and implications for radiation induced segregation

    Article • Journal of Nuclear Materials, June 2014, Elsevier

    Professor Dane Morgan

  178. Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC

    Article • Computational Materials Science, June 2014, Elsevier

    Professor Dane Morgan

  179. First-principles molecular dynamics modeling of the molten fluoride salt with Cr solute

    Article • Journal of Nuclear Materials, June 2014, Elsevier

    Professor Dane Morgan

  180. Preface

    Article • Journal of Nuclear Materials, June 2014, Elsevier

    Professor Dane Morgan

  181. Perovskite oxides: New candidate materials for low work function electron emitters

    Article • April 2014, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  182. Anomalous Interface and Surface Strontium Segregation in (La 1– y Sr y ) 2 CoO 4±δ /La 1– x Sr x CoO 3−δ Heterostructured Thin Films

    Article • The Journal of Physical Chemistry Letters, March 2014, American Chemical Society (ACS)

    Mr Wesley T Hong, Professor Dane Morgan

  183. Catalytic Activity of (001)-AO and BO2 Surfaces of Transition Metal Perovskites: Case of LaCrO3

    Article • ECS Transactions, March 2014, The Electrochemical Society

    Professor Dane Morgan

  184. Experimental and ab initio study of enhanced resistance to amorphization of nanocrystalline silicon carbide under electron irradiation

    Article • Journal of Nuclear Materials, February 2014, Elsevier

    Professor Dane Morgan

  185. First-principles molecular dynamics modeling of the LiCl–KCl molten salt system

    Article • Computational Materials Science, February 2014, Elsevier

    Professor Dane Morgan

  186. Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures

    Article • New Journal of Physics, January 2014, Institute of Physics Publishing

    Professor Dane Morgan

  187. Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Dane Morgan

  188. Strontium influence on the oxygen electrocatalysis of La2−xSrxNiO4±δ (0.0 ≤ xSr ≤ 1.0) thin films

    Article • Journal of Materials Chemistry A, January 2014, Royal Society of Chemistry

    Mr Wesley T Hong, Professor Dane Morgan

  189. Structures and stabilities of small carbon interstitial clusters in cubic silicon carbide

    Article • Acta Materialia, January 2014, Elsevier

    Professor Dane Morgan

  190. Correlation and relativistic effects in U metal and U-Zr alloy: Validation ofab initioapproaches

    Article • Physical Review B, December 2013, American Physical Society (APS)

    Professor Dane Morgan

  191. Effect of Grain Boundary Stresses on Sink Strength

    Article • Materials Research Letters, December 2013, Taylor & Francis

    Professor Dane Morgan

  192. Thermodynamic modeling of the U–Zr system – A revisit

    Article • Journal of Nuclear Materials, November 2013, Elsevier

    Professor Dane Morgan

  193. Amorphization Driven by Defect-Induced Mechanical Instability

    Article • Physical Review Letters, October 2013, American Physical Society (APS)

    Professor Dane Morgan

  194. Energy barriers for point-defect reactions in3C-SiC

    Article • Physical Review B, August 2013, American Physical Society (APS)

    Professor Dane Morgan

  195. Tuning the Spin State in LaCoO 3 Thin Films for Enhanced High-Temperature Oxygen Electrocatalysis

    Article • The Journal of Physical Chemistry Letters, August 2013, American Chemical Society (ACS)

    Mr Wesley T Hong, Professor Dane Morgan

  196. Ab initio study of structurally bound water at cation vacancy sites in Fe- and Al-oxyhydroxide materials

    Article • Geochimica et Cosmochimica Acta, August 2013, Elsevier

    Professor Dane Morgan

  197. Cs and Ag co-incorporation in cubic silicon carbide

    Article • Journal of Nuclear Materials, August 2013, Elsevier

    Professor Dane Morgan

  198. Ab initio energetics of charge compensating point defects: A case study on MgO

    Article • Computational Materials Science, June 2013, Elsevier

    Professor Dane Morgan

  199. DFT-based prediction of fission product sorption on carbon structures under O2 ingress conditions

    Article • Journal of Nuclear Materials, June 2013, Elsevier

    Professor Dane Morgan

  200. Emission energy barriers of scandate surfaces with adsorbed Ba and Ba-O using density functional theory

    Article • May 2013, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  201. Spin state of iron in Fe3O

    Article • Physical Review B, April 2013, American Physical Society (APS)

    Professor Dane Morgan

  202. Spatially Resolved Mapping of Oxygen Reduction/Evolution Reaction on Solid-Oxide Fuel Cell Cathodes with Sub-10 nm Resolution

    Article • ACS Nano, April 2013, American Chemical Society (ACS)

    Ptofessor Francesco Ciucci, Professor Dane Morgan

  203. Dependence on grain boundary structure of radiation induced segregation in a 9wt.% Cr model ferritic/martensitic steel

    Article • Journal of Nuclear Materials, April 2013, Elsevier

    Professor Dane Morgan

  204. Including Magnetic Contributions in LaMnO3 Defect Models

    Article • ECS Transactions, April 2013, The Electrochemical Society

    Professor Dane Morgan

  205. In Situ Anomalous Small-Angle X-ray Scattering Study of Fuel Cell Catalyst Degradation in Aqueous and Membrane Electrode Assembly Environments

    Article • ECS Transactions, March 2013, The Electrochemical Society

    Professor Dane Morgan

  206. Erratum: Atomistic modeling of As diffusion in ZnO [Phys. Rev. B85, 064106 (2012)]

    Article • Physical Review B, March 2013, American Physical Society (APS)

    Professor Dane Morgan

  207. Publisher's Note: Stable interstitial dopant–vacancy complexes in ZnO [Phys. Rev. B85, 195207 (2012)]

    Article • Physical Review B, February 2013, American Physical Society (APS)

    Professor Dane Morgan

  208. A-Site Diffusion in La1 −xSrxMnO3: Ab Initio and Kinetic Monte Carlo Calculations

    Article • Journal of The Electrochemical Society, January 2013, The Electrochemical Society

    Professor Dane Morgan

  209. Effect of anomalous compressibility on Fe diffusion in ferropericlase throughout the spin crossover in the lower mantle

    Article • Earth and Planetary Science Letters, January 2013, Elsevier

    Professor Dane Morgan

  210. Diffusion of transition metals in periclase by experiment and first-principles, with implications for core–mantle equilibration during metal percolation

    Article • Earth and Planetary Science Letters, December 2012, Elsevier

    Professor Dane Morgan

  211. Carbon tri-interstitial defect: A model for the DIIcenter

    Article • Physical Review B, October 2012, American Physical Society (APS)

    Professor Dane Morgan

  212. In Situ Anomalous Small-Angle X-ray Scattering Studies of Platinum Nanoparticle Fuel Cell Electrocatalyst Degradation

    Article • Journal of the American Chemical Society, September 2012, American Chemical Society (ACS)

    Professor Dane Morgan

  213. Ab initiostudy of the strain dependent thermodynamics of Bi doping in GaAs

    Article • Physical Review B, August 2012, American Physical Society (APS)

    Professor Dane Morgan

  214. Intrinsic defects and conduction characteristics of Sc2O

    Article • Physical Review B, August 2012, American Physical Society (APS)

    Professor Dane Morgan

  215. A review of fission product sorption in carbon structures

    Article • Journal of Nuclear Materials, July 2012, Elsevier

    Professor Dane Morgan

  216. Head-to-head Inversion Domain Boundaries in Sb-doped p-type ZnO Nanowires

    Article • Microscopy and Microanalysis, July 2012, Oxford University Press (OUP)

    Professor Dane Morgan

  217. AFLOW: An automatic framework for high-throughput materials discovery

    Article • Computational Materials Science, June 2012, Elsevier

    Professor Dane Morgan

  218. Modeling radiation induced segregation in Ni–Cr model alloys from first principles

    Article • Journal of Nuclear Materials, June 2012, Elsevier

    Professor Dane Morgan

  219. Preface

    Article • Journal of Nuclear Materials, June 2012, Elsevier

    Professor Dane Morgan

  220. Stable interstitial dopant–vacancy complexes in ZnO

    Article • Physical Review B, May 2012, American Physical Society (APS)

    Professor Dane Morgan

  221. Growth Trajectories and Coarsening Mechanisms of Metal Nanoparticle Electrocatalysts

    Article • ChemCatChem, May 2012, Wiley

    Professor Dane Morgan

  222. First-principles study of Cs and Sr sorption on carbon structures

    Article • Journal of Applied Physics, May 2012, American Institute of Physics

    Professor Dane Morgan

  223. Thermodynamics and Hysteresis of Oxide Formation and Removal on Platinum (111) Surfaces

    Article • The Journal of Physical Chemistry C, April 2012, American Chemical Society (ACS)

    Professor Dane Morgan

  224. Ab initio model of intrinsic defects in Sc<inf>2</inf>O<inf>3</inf> for thermionic cathode systems

    Article • April 2012, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  225. Radiation interaction with tilt grain boundaries in β-SiC

    Article • Journal of Applied Physics, March 2012, American Institute of Physics

    Professor Dane Morgan

  226. Atomistic modeling of As diffusion in ZnO

    Article • Physical Review B, February 2012, American Physical Society (APS)

    Professor Dane Morgan

  227. Stable p-Type Conduction from Sb-Decorated Head-to-Head Basal Plane Inversion Domain Boundaries in ZnO Nanowires

    Article • Nano Letters, February 2012, American Chemical Society (ACS)

    Professor Dane Morgan

  228. An ab initio study of Ti–Y–O nanocluster energetics in nanostructured ferritic alloys

    Article • Acta Materialia, February 2012, Elsevier

    Professor Dane Morgan

  229. Cs diffusion in cubic silicon carbide

    Article • Journal of Nuclear Materials, February 2012, Elsevier

    Professor Dane Morgan

  230. Ab initio and empirical defect modeling of LaMnO3±δfor solid oxidefuel cell cathodes

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Professor Dane Morgan

  231. Cation interdiffusion model for enhanced oxygen kinetics at oxide heterostructure interfaces

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Professor Dane Morgan

  232. Surface strontium enrichment on highly active perovskites for oxygen electrocatalysis in solid oxide fuel cells

    Article • Energy & Environmental Science, January 2012, Royal Society of Chemistry

    Professor Dane Morgan

  233. Application of Pt Nanoparticle Dissolution and Oxidation Modeling to Understanding Degradation in PEM Fuel Cells

    Article • Journal of The Electrochemical Society, January 2012, The Electrochemical Society

    Professor Dane Morgan

  234. Diffusion of Ag alongΣ3 grain boundaries in 3C-SiC

    Article • Physical Review B, December 2011, American Physical Society (APS)

    Professor Dane Morgan

  235. Effects of spin transition on diffusion of Fe2+in ferropericlase in Earth's low...

    Article • Physical Review B, November 2011, American Physical Society (APS)

    Professor Dane Morgan

  236. Ab initio based rate theory model of radiation induced amorphization in β-SiC

    Article • Journal of Nuclear Materials, July 2011, Elsevier

    Professor Dane Morgan

  237. Ab initio and thermodynamic modelling of alloying effects on activity of sacrificial aluminium anodes

    Article • Corrosion Science, May 2011, Elsevier

    Professor Dane Morgan

  238. Strain Effects on Defect Chemistry in Epitaxial Perovskite Thin Films for Solid Oxide Fuel Cells

    Article • ECS Transactions, April 2011, The Electrochemical Society

    Professor Dane Morgan

  239. Assessment of radiation-induced segregation mechanisms in austenitic and ferritic–martensitic alloys

    Article • Journal of Nuclear Materials, April 2011, Elsevier

    Dr Janelle P Wharry, Professor Dane Morgan

  240. Ab-initio based modeling of diffusion in dilute bcc Fe–Ni and Fe–Cr alloys and implications for radiation induced segregation

    Article • Journal of Nuclear Materials, April 2011, Elsevier

    Professor Dane Morgan

  241. Epitaxial Strain-Induced Chemical Ordering in La0.5Sr0.5CoO3−δ Films on SrTiO3

    Article • Chemistry of Materials, January 2011, American Chemical Society (ACS)

    Professor Dane Morgan

  242. Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

    Article • Energy & Environmental Science, January 2011, Royal Society of Chemistry

    Professor Dane Morgan

  243. Ag diffusion in cubic silicon carbide

    Article • Journal of Nuclear Materials, January 2011, Elsevier

    Professor Dane Morgan

  244. Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys

    Article • Journal of Nuclear Materials, October 2010, Elsevier

    Professor Dane Morgan

  245. New Understanding of Pt Surface Area Loss in PEMFC's: Temperature Effects

    Article • ECS Transactions, October 2010, The Electrochemical Society

    Professor Dane Morgan

  246. Effects of grain size and grain boundaries on defect production in nanocrystalline 3C–SiC

    Article • Acta Materialia, May 2010, Elsevier

    Professor Dane Morgan

  247. First-principles calculation aided thermodynamic modeling of the Mo–Re system

    Article • Intermetallics, April 2010, Elsevier

    Professor Dane Morgan

  248. Assessing Concentration Dependence of FCC Metal Alloy Diffusion Coefficients Using Kinetic Monte Carlo

    Article • Journal of Phase Equilibria and Diffusion, March 2010, Springer Science + Business Media

    Professor Dane Morgan

  249. Ab initio study of point defect structures and energetics in ZrC

    Article • Journal of Applied Physics, March 2010, American Institute of Physics

    Professor Dane Morgan

  250. Ab initioinvestigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes

    Article • Physical Review B, February 2010, American Physical Society (APS)

    Professor Dane Morgan

  251. Surface chemical analysis and ab initio investigations of CsI coated C fiber cathodes for high power microwave sources

    Article • Journal of Applied Physics, February 2010, American Institute of Physics

    Professor Dane Morgan

  252. Impact of substitutional and interstitial carbon defects on lattice parameters in MgB2

    Article • Journal of Applied Physics, January 2010, American Institute of Physics

    Professor Dane Morgan

  253. Ab initioenergetics ofLaBO3(

    Article • Physical Review B, December 2009, American Physical Society (APS)

    Professor Dane Morgan

  254. Density Functional Theory Study of Ferrihydrite and Related Fe-Oxyhydroxides

    Article • Chemistry of Materials, November 2009, American Chemical Society (ACS)

    Professor Dane Morgan

  255. First Principles Investigation of Oxygen Vacancies in Columbite MNb2O6 (M = Mn, Fe, Co, Ni, Cu)

    Article • Chemistry of Materials, October 2009, American Chemical Society (ACS)

    Professor Dane Morgan

  256. Ab initio Defect Energetics in LaBO3 Perovskite Solid Oxide Fuel Cell Materials

    Article • ECS Transactions, September 2009, The Electrochemical Society

    Professor Dane Morgan

  257. Oxide Formation and Removal on Pt Surfaces Under Potential Cycled Conditions

    Article • ECS Transactions, September 2009, The Electrochemical Society

    Professor Dane Morgan

  258. Prediction of Surface Oxygen Vacancy Concentrations of (La1-xSrx)MnO3

    Article • ECS Transactions, September 2009, The Electrochemical Society

    Professor Dane Morgan

  259. Mössbauer modeling to interpret the spin state of iron in (Mg,Fe)SiO3perovskite

    Article • Geophysical Research Letters, August 2009, American Geophysical Union (AGU)

    Professor Dane Morgan

  260. Effect of tetragonal lattice distortion of Co70Fe30 on the tunneling magnetoresistance of AlO x based magnetic tunnel junction

    Article • Applied Physics A, July 2009, Springer Science + Business Media

    Professor Dane Morgan

  261. Thermodynamic modeling of the Cr–Ir binary system using the cluster/site approximation (CSA) coupling with first-principles energetic calculation

    Article • Calphad, June 2009, Elsevier

    Professor Dane Morgan

  262. Ab initio investigation of the surface properties of dispenser B-type and scandate thermionic emission cathodes

    Article • Applied Physics Letters, May 2009, American Institute of Physics

    Professor Dane Morgan

  263. Electronic and magnetic structures of the postperovskite-type Fe 2 O 3 and implications for planetary magnetic records and deep interiors

    Article • Proceedings of the National Academy of Sciences, April 2009, Proceedings of the National Academy of Sciences

    Professor Dane Morgan

  264. Surface chemical analysis of cesium-iodide (CsI) coated carbon (C) fibers and thin films for field emission applications

    Article • April 2009, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  265. First principles study of Li diffusion inI-Li2NiO

    Article • Physical Review B, January 2009, American Physical Society (APS)

    Professor Dane Morgan

  266. Pt nanoparticle stability in PEM fuel cells: influence of particle size distribution and crossover hydrogen

    Article • Energy & Environmental Science, January 2009, Royal Society of Chemistry

    Professor Dane Morgan

  267. Experimental investigation and thermodynamic modeling of the Ni–Al–Ru ternary system

    Article • Acta Materialia, January 2009, Elsevier

    Professor Dane Morgan

  268. Thermodynamic modeling of the Cr–Pt binary system using the cluster/site approximation coupling with first-principles energetics calculation

    Article • Acta Materialia, November 2008, Elsevier

    Professor Dane Morgan

  269. Nondilute diffusion from first principles: Li diffusion inLix

    Article • Physical Review B, September 2008, American Physical Society (APS)

    Professor Dane Morgan

  270. Modeling of phase stability of the fcc phases in the Ni–Ir–Al system using the cluster/site approximation method coupling with first-principles calculations

    Article • Acta Materialia, June 2008, Elsevier

    Professor Dane Morgan

  271. An ab-initio molecular model of the Scandate cathode

    Article • May 2008, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

  272. Crystal structure effect of ferromagnetic electrode on tunneling magnetoresistance

    Article • Acta Materialia, April 2008, Elsevier

    Professor Dane Morgan

  273. Origin of the dependence of magnetoresistance on the composition of Co100−xFex electrodes in magnetic tunnel junctions

    Article • Journal of Applied Physics, March 2008, American Institute of Physics

    Professor Dane Morgan

  274. Instability of Supported Platinum Nanoparticles in Low-Temperature Fuel Cells

    Article • Topics in Catalysis, November 2007, Springer Science + Business Media

    Professor Dane Morgan

  275. Data-Mining-Driven Quantum Mechanics for the Prediction of Structure

    Article • MRS Bulletin, December 2006, Springer Science + Business Media

    Professor Dane Morgan

  276. Phase Diagram of Mg Insertion into Chevrel Phases, Mg x Mo 6 T 8 (T = S, Se). 1. Crystal Structure of the Sulfides

    Article • Chemistry of Materials, November 2006, American Chemical Society (ACS)

    Professor Doron Aurbach, Professor Dane Morgan

  277. Coarsening of Pt Nanoparticles in Proton Exchange Membrane Fuel Cells upon Potential Cycling

    Article • ECS Transactions, June 2006, The Electrochemical Society

    Professor Dane Morgan

  278. Ultra-Fast Evaluation of Protein Energies Directly from Sequence

    Article • PLoS Computational Biology, June 2006, PLOS

    Professor Dane Morgan

  279. Spin transitions in the Fe x Mn 1 − x S 2 system

    Article • Physical Review B, March 2006, American Physical Society (APS)

    Professor Gerbrand Ceder, Professor Dane Morgan

  280. Phase Stability of Nickel Hydroxides and Oxyhydroxides

    Article • Journal of The Electrochemical Society, January 2006, The Electrochemical Society

    Professor Dane Morgan

  281. Thermodynamics of spinel LixTiO2 from first principles

    Article • Chemical Physics, October 2005, Elsevier

    Professor Dane Morgan

  282. Coarse-Graining Protein Energetics in Sequence Variables

    Article • Physical Review Letters, September 2005, American Physical Society (APS)

    Professor Gerbrand Ceder, Professor Dane Morgan

  283. Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

    Article • Calphad, September 2005, Elsevier

    Professor Dane Morgan

  284. Instability of Pt∕C Electrocatalysts in Proton Exchange Membrane Fuel Cells

    Article • Journal of The Electrochemical Society, January 2005, The Electrochemical Society

    Professor Dane Morgan

  285. First-principles prediction of redox potentials in transition-metal compounds withLDA+U

    Article • Physical Review B, December 2004, American Physical Society (APS)

    Professor Dane Morgan

  286. The electronic structure and band gap of LiFePO4 and LiMnPO4

    Article • Solid State Communications, October 2004, Elsevier

    Professor Dane Morgan

  287. Phase separation inLix

    Article • Physical Review B, May 2004, American Physical Society (APS)

    Professor Dane Morgan

  288. Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials

    Article • Electrochemical and Solid-State Letters, January 2004, The Electrochemical Society

    Professor Dane Morgan

  289. Predicting Crystal Structures with Data Mining of Quantum Calculations

    Article • Physical Review Letters, September 2003, American Physical Society (APS)

    Professor Gerbrand Ceder, Professor Dane Morgan

  290. First-principles study of the structure of stoichiometric and Mn-deficient MnO2

    Article • Journal of Solid State Chemistry, July 2003, Elsevier

    Professor Dane Morgan

  291. Automatic construction, implementation and assessment of Pettifor maps

    Article • Journal of Physics Condensed Matter, June 2003, Institute of Physics Publishing

    Professor Dane Morgan

  292. Experimental and computational study of the structure and electrochemical properties of monoclinic LixM2(PO4)3 compounds

    Article • Journal of Power Sources, June 2003, Elsevier

    Professor Dane Morgan

  293. First-principles study of magnetism in spinel MnO 2

    Article • April 2003, American Physical Society (APS)

    Professor Gerbrand Ceder, Professor Dane Morgan

  294. Data Mining Approach to Ab-Initio Prediction of Crystal Structure

    Article • MRS Proceedings, January 2003, Cambridge University Press

    Professor Gerbrand Ceder, Professor Dane Morgan

  295. First-principles study of the stability and electronic structure of metal hydrides

    Article • October 2002, American Physical Society (APS)

    Professor Dane Morgan

  296. Experimental and Computational Study of the Structure and Electrochemical Properties of LixM2(PO4)3 Compounds with the Monoclinic and Rhombohedral Structure

    Article • Chemistry of Materials, October 2002, American Chemical Society (ACS)

    Professor Dane Morgan

  297. First Principles Study of H-insertion in MnO2

    Article • Journal of Solid State Chemistry, June 2002, Elsevier

    Professor Dane Morgan

  298. Understanding the Formation Energy of Transition Metal Hydrides

    Article • MRS Proceedings, January 2002, Springer Science + Business Media

    Professor Dane Morgan

  299. First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions

    Article • May 2001, American Physical Society (APS)

    Professor Dane Morgan

  300. Phase transformations and volume changes in spinel LixMn2O4

    Article • Solid State Ionics, November 2000, Elsevier

    Professor Dane Morgan

  301. First-principles study of native point defects in ZnO

    Article • June 2000, American Physical Society (APS)

    Professor Dane Morgan

  302. First-principles alloy theory in oxides

    Article • Modelling and Simulation in Materials Science and Engineering, May 2000, Institute of Physics Publishing

    Professor Dane Morgan

  303. Vibrational thermodynamics: coupling of chemical order and size effects

    Article • Modelling and Simulation in Materials Science and Engineering, May 2000, Institute of Physics Publishing

    Professor Dane Morgan

  304. Phase Separation Tendencies of Aluminum‐Doped Transition‐Metal Oxides  ( LiAl1 − x  M  x  O 2 )  in the α ‐ NaFeO2 Crystal Structure

    Article • Journal of The Electrochemical Society, December 1999, The Electrochemical Society

    Professor Dane Morgan

  305. Local environment effects in the vibrational properties of disordered alloys: An embedded-atom method study of Ni3Al and Cu3Au

    Article • Journal of Phase Equilibria, December 1998, Springer Science + Business Media

    Professor Dane Morgan

  306. Embedded atom method calculations of vibrational thermodynamic properties of ordered and disordered Ni3Al

    Article • Computational Materials Science, February 1998, Elsevier

    Professor Dane Morgan

  307. Vibrational spectra in ordered and disorderedNi3...

    Article • September 1997, American Physical Society (APS)

    Professor Dane Morgan

  308. Toward a total energy tight-binding Hamiltonian based on the linear-muffin-tin-orbital method

    Article • Computational Materials Science, May 1997, Elsevier

    Professor Dane Morgan

  309. Diffusion-limited reactions in spherical cavities

    Article • The Journal of Chemical Physics, June 1992, American Institute of Physics

    Professor Dane Morgan