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Papers by Dane Morgan

Research paper thumbnail of Work Function Trends and New Low-Work-Function Boride and Nitride Materials for Electron Emission Applications

The Journal of Physical Chemistry C, 2021

Research paper thumbnail of Molecular simulation-derived features for machine learning predictions of metal glass forming ability

Computational Materials Science, 2021

Research paper thumbnail of Understanding the interplay of surface structure and work function in oxides: A case study on SrTiO3

APL Materials, 2020

The work function is one of the most fundamental surface properties of a material, and understand... more The work function is one of the most fundamental surface properties of a material, and understanding and controlling its value is of central importance for manipulating electron flow in applications ranging from high power vacuum electronics to oxide electronics and solar cells. Recent computational studies using Density Functional Theory (DFT) have demonstrated that DFT-calculated work function values for metals tend to agree well (within about 0.3 eV on average) with experimental values. However, a detailed validation of DFT-calculated work functions for oxide materials has not been conducted and is challenging due to the complex dipole structures that can occur on oxide surfaces. In this work, we have focused our investigation on the widely studied perovskite SrTiO3 as a case study example. We find that DFT can accurately predict the work function values of clean and reconstructed SrTiO3 surfaces vs experiment at about the same level of accuracy as metals when direct comparisons ...

Research paper thumbnail of An Unexpected Role of H During SiC Corrosion in Water

The Journal of Physical Chemistry C, 2020

Research paper thumbnail of Towards Accurate Ab-Initio Prediction of ORR/ Oer Activity of LaBO3 (B=Cr,Mn) Perovskites – Role of Hubbard U and Stable Surface Coverage

ECS Meeting Abstracts, 2013

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

Computational Materials Science, 2020

Research paper thumbnail of High Fidelity Ion Beam Simulation of High Dose Neutron Irradiation

Research paper thumbnail of Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1−xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes

Physical Review Applied, 2017

Research paper thumbnail of Massive Vacancy Concentration Yields Strong Room-Temperature Ferromagnetism in Two-Dimensional ZnO

Research paper thumbnail of A kinetic lattice Monte Carlo study of post-irradiation annealing of model reactor pressure vessel steels

Journal of Nuclear Materials, 2019

Research paper thumbnail of Thermodynamics and kinetics of core-shell versus appendage co-precipitation morphologies: An example in the Fe-Cu-Mn-Ni-Si system

Research paper thumbnail of Frontiers in Thermionic Cathode Research

IEEE Transactions on Electron Devices, 2018

Research paper thumbnail of Flux effects in precipitation under irradiation – Simulation of Fe-Cr alloys

Research paper thumbnail of Cluster dynamics modeling of Mn-Ni-Si precipitates in ferritic-martensitic steel under irradiation

Journal of Nuclear Materials, 2018

Research paper thumbnail of Understanding and reducing deleterious defects in the metastable alloy GaAsBi

Research paper thumbnail of Dielectric breakdown along c-axis boundaries in magnetoelectric O2O3 for spintronic devices

Microscopy and Microanalysis, 2017

Research paper thumbnail of Robust FCC solute diffusion predictions from ab-initio machine learning methods

Computational Materials Science, 2017

Research paper thumbnail of Integrated modeling of second phase precipitation in cold-worked 316 stainless steels under irradiation

Research paper thumbnail of Enhancement of SOFC Cathode Electrochemical Performance Using Multi-Phase Interfaces

Research paper thumbnail of Catalytic Activity and Stability of Oxides: The Role of Near-Surface Atomic Structures and Compositions

Accounts of chemical research, May 17, 2016

Electrocatalysts play an important role in catalyzing the kinetics for oxygen reduction and oxyge... more Electrocatalysts play an important role in catalyzing the kinetics for oxygen reduction and oxygen evolution reactions for many air-based energy storage and conversion devices, such as metal-air batteries and fuel cells. Although noble metals have been extensively used as electrocatalysts, their limited natural abundance and high costs have motivated the search for more cost-effective catalysts. Oxides are suitable candidates since they are relatively inexpensive and have shown reasonably high activity for various electrochemical reactions. However, a lack of fundamental understanding of the reaction mechanisms has been a major hurdle toward improving electrocatalytic activity. Detailed studies of the oxide surface atomic structure and chemistry (e.g., cation migration) can provide much needed insights for the design of highly efficient and stable oxide electrocatalysts. In this Account, we focus on recent advances in characterizing strontium (Sr) cation segregation and enrichment n...

Research paper thumbnail of Work Function Trends and New Low-Work-Function Boride and Nitride Materials for Electron Emission Applications

The Journal of Physical Chemistry C, 2021

Research paper thumbnail of Molecular simulation-derived features for machine learning predictions of metal glass forming ability

Computational Materials Science, 2021

Research paper thumbnail of Understanding the interplay of surface structure and work function in oxides: A case study on SrTiO3

APL Materials, 2020

The work function is one of the most fundamental surface properties of a material, and understand... more The work function is one of the most fundamental surface properties of a material, and understanding and controlling its value is of central importance for manipulating electron flow in applications ranging from high power vacuum electronics to oxide electronics and solar cells. Recent computational studies using Density Functional Theory (DFT) have demonstrated that DFT-calculated work function values for metals tend to agree well (within about 0.3 eV on average) with experimental values. However, a detailed validation of DFT-calculated work functions for oxide materials has not been conducted and is challenging due to the complex dipole structures that can occur on oxide surfaces. In this work, we have focused our investigation on the widely studied perovskite SrTiO3 as a case study example. We find that DFT can accurately predict the work function values of clean and reconstructed SrTiO3 surfaces vs experiment at about the same level of accuracy as metals when direct comparisons ...

Research paper thumbnail of An Unexpected Role of H During SiC Corrosion in Water

The Journal of Physical Chemistry C, 2020

Research paper thumbnail of Towards Accurate Ab-Initio Prediction of ORR/ Oer Activity of LaBO3 (B=Cr,Mn) Perovskites – Role of Hubbard U and Stable Surface Coverage

ECS Meeting Abstracts, 2013

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

Computational Materials Science, 2020

Research paper thumbnail of High Fidelity Ion Beam Simulation of High Dose Neutron Irradiation

Research paper thumbnail of Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1−xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes

Physical Review Applied, 2017

Research paper thumbnail of Massive Vacancy Concentration Yields Strong Room-Temperature Ferromagnetism in Two-Dimensional ZnO

Research paper thumbnail of A kinetic lattice Monte Carlo study of post-irradiation annealing of model reactor pressure vessel steels

Journal of Nuclear Materials, 2019

Research paper thumbnail of Thermodynamics and kinetics of core-shell versus appendage co-precipitation morphologies: An example in the Fe-Cu-Mn-Ni-Si system

Research paper thumbnail of Frontiers in Thermionic Cathode Research

IEEE Transactions on Electron Devices, 2018

Research paper thumbnail of Flux effects in precipitation under irradiation – Simulation of Fe-Cr alloys

Research paper thumbnail of Cluster dynamics modeling of Mn-Ni-Si precipitates in ferritic-martensitic steel under irradiation

Journal of Nuclear Materials, 2018

Research paper thumbnail of Understanding and reducing deleterious defects in the metastable alloy GaAsBi

Research paper thumbnail of Dielectric breakdown along c-axis boundaries in magnetoelectric O2O3 for spintronic devices

Microscopy and Microanalysis, 2017

Research paper thumbnail of Robust FCC solute diffusion predictions from ab-initio machine learning methods

Computational Materials Science, 2017

Research paper thumbnail of Integrated modeling of second phase precipitation in cold-worked 316 stainless steels under irradiation

Research paper thumbnail of Enhancement of SOFC Cathode Electrochemical Performance Using Multi-Phase Interfaces

Research paper thumbnail of Catalytic Activity and Stability of Oxides: The Role of Near-Surface Atomic Structures and Compositions

Accounts of chemical research, May 17, 2016

Electrocatalysts play an important role in catalyzing the kinetics for oxygen reduction and oxyge... more Electrocatalysts play an important role in catalyzing the kinetics for oxygen reduction and oxygen evolution reactions for many air-based energy storage and conversion devices, such as metal-air batteries and fuel cells. Although noble metals have been extensively used as electrocatalysts, their limited natural abundance and high costs have motivated the search for more cost-effective catalysts. Oxides are suitable candidates since they are relatively inexpensive and have shown reasonably high activity for various electrochemical reactions. However, a lack of fundamental understanding of the reaction mechanisms has been a major hurdle toward improving electrocatalytic activity. Detailed studies of the oxide surface atomic structure and chemistry (e.g., cation migration) can provide much needed insights for the design of highly efficient and stable oxide electrocatalysts. In this Account, we focus on recent advances in characterizing strontium (Sr) cation segregation and enrichment n...

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