Publications (50)
First-principles prediction of redox potentials in transition-metal compounds with LDA+U
Fei Zhou, Matteo Cococcioni, Chris A. Marianetti +2
Counterintuitive Reconstruction of the Polar O-Terminated ZnO Surface With Zinc Vacancies and Hydrogen
Ryan Jacobs, Bing Zheng, Brian Puchala +3
Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC
Hao Jiang, Chao Jiang, Dane Morgan +1
Oxygen Point Defect Chemistry in Ruddlesden-Popper Oxides (La$_{1-x}$Sr$_{x}$)$_{2}$MO$_{4{\pm}δ}$ (M = Co, Ni, Cu)
Wei Xie, Yueh-Lin Lee, Yang Shao-Horn +1
Robust FCC solute diffusion predictions from ab-initio machine learning methods
Henry Wu, Aren Lorenson, Ben Anderson +4
First-principles investigation on diffusion mechanism of alloying elements in dilute Zr alloys
Hai-Jin Lu, Henry Wu, Nan Zou +3
Thermodynamic and kinetic modeling of Mn-Ni-Si precipitates in low-Cu reactor pressure vessel steels
Huibin Ke, Peter Wells, Philip D. Edmondson +4
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo, Wahyu Setyawan, Gus L. W. Hart +11
CALPHAD modeling and ab initio calculations of the Np-U-Zr system
Wei Xie, Dane Morgan
High-Throughput ab-initio Dilute Solute Diffusion Database
Henry Wu, Tam Mayeshiba, Dane Morgan
Iron Partitioning between Ferropericlase and Bridgmanite in the Earth's Lower Mantle
Shenzhen Xu, Jung-Fu Lin, Dane Morgan
Understanding and reducing deleterious defects in metastable alloy GaAsBi
Guangfu Luo, Shujiang Yang, Glen R. Jenness +3
Cs diffusion in SiC high-energy grain boundaries
Hyunseok Ko, Izabela Szlufarska, Dane Morgan
Origins of Large Voltage Hysteresis in High Energy-Density Metal Fluoride Lithium-Ion Battery Conversion Electrodes
Linsen Li, Ryan Jacobs, Peng Gao +4
Assessing correlations of perovskite catalytic performance with electronic structure descriptors
Ryan Jacobs, Jonathan Hwang, Yang Shao-Horn +1
Work function and surface stability of tungsten-based thermionic electron emission cathodes
Ryan Jacobs, Dane Morgan, John Booske
Integrated Modeling of Second Phase Precipitation in Cold-Worked 316 Stainless Steels under Irradiation
Mahmood Mamivand, Ying Yang, Jeremy Busby +1
Intrinsic defects and conduction characteristics of $Sc_2O_3$ in thermionic cathode systems
Ryan M. Jacobs, John H. Booske, Dane Morgan
Nanoscale Voltage Enhancement at Cathode Interfaces in Li-ion Batteries
Shenzhen Xu, Ryan Jacobs, Chris Wolverton +2
Strain Effects on Oxygen Migration in Perovskites
Tam Mayeshiba, Dane Morgan
Thermal Diffusion Boron Doping of Single-Crystal Diamond
Jung-Hun Seo, Henry Wu, Solomon Mikael +7
Corrosion of Si, C, and SiC in molten salt
Jianqi Xi, Hao Jiang, Cheng Liu +2
Material Discovery and Design Principles for Stable, High Activity Perovskite Cathodes for Solid Oxide Fuel Cells
Ryan Jacobs, Tam Mayeshiba, John Booske +1
Predicting the thermodynamic stability of perovskite oxides using machine learning models
Wei Li, Ryan Jacobs, Dane Morgan
First-principles Predictions of Electronic Properties of GaAs1-x-yPyBix and GaAs1-x-yPyBix-based Heterojunctions
Guangfu Luo, Kamran Forghani, Thomas F. Kuech +1
Imaging of Single La Vacancies in LaMnO$_{3}$
Jie Feng, Alexander V. Kvit, Chenyu Zhang +4
Radiation-induced mobility of small defect clusters in covalent materials
Hao Jiang, Li He, Dane Morgan +2
Origin of Fe3+ in Fe-containing, Al-free Mantle Silicate Perovskite
Shenzhen Xu, Sang-Heon Shim, Dane Morgan
The electronic structure and band gap of LiFePO4 and LiMnPO4
Fei Zhou, Kisuk Kang, Thomas Maxisch +2
StructOpt: A modular materials structure optimization suite incorporating experimental data and simulated energies
Jason J. Maldonis, Zhongnan Xu, Zhewen Song +4
Cluster dynamics modeling of Mn-Ni-Si precipitates in ferritic-martensitic steel under irradiation
Jia-Hong Ke, Huibin Ke, G. Robert Odette +1
Exploring effective charge in electromigration using machine learning
Yu-chen Liu, Benjamin Afflerbach, Ryan Jacobs +2
Strain effects on oxygen vacancy formation energy in perovskites
Tam Mayeshiba, Dane Morgan
Flux effects in precipitation under irradiation - Simulation of Fe-Cr alloys
Jia-Hong Ke, Elaina R. Reese, Emmanuelle A. Marquis +2
Ab-initio modeling of electrolyte molecule Ethylene Carbonate decomposition reaction on Li(Ni,Mn,Co)O2 cathode surface
Shenzhen Xu, Guangfu Luo, Ryan Jacobs +4
The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion
Tam Mayeshiba, Henry Wu, Thomas Angsten +5
Ag diffusion in SiC high-energy grain boundaries: kinetic Monte Carlo study with first-principle calculations
Hyunseok Ko, Jie Deng, Izabela Szlufarska +1
Understanding and controlling the work function of perovskite oxides using Density Functional Theory
Ryan Jacobs, John Booske, Dane Morgan
Coarse-graining protein energetics in sequence variables
Fei Zhou, Gevorg Grigoryan, Steve R. Lustig +3
Predicting Crystal Structures with Data Mining of Quantum Calculations
Stefano Curtarolo, Dane Morgan, Kristin Persson +2
Continuum model for hydrogen pickup in Zirconium alloys of LWR fuel cladding
Xing Wang, Ming-Jie Zheng, Izabela Szlufarska +1
Applicability of DFT + U to U metal and U-Zr alloy
Wei Xie, Chris A. Marianetti, Dane Morgan
Electron Emission Energy Barriers and Stability of $Sc_2O_3$ with Adsorbed Ba and Ba-O
Ryan M. Jacobs, John H. Booske, Dane Morgan
Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High-Efficiency Solar Cells
Ryan Jacobs, Guangfu Luo, Dane Morgan
Accuracy of ab initio methods in predicting the crystal structures of metals: review of 80 binary alloys
Stefano Curtarolo, Dane Morgan, Gerbrand Ceder
Factors controlling oxygen migration barriers in perovskites
Tam Mayeshiba, Dane Morgan
Factors controlling oxygen interstitial diffusion in the Ruddlesden-Popper oxide La2-xSrxNiO4+delta
Shenzhen Xu, Ryan Jacobs, Dane Morgan
Stretching Epitaxial La0.6Sr0.4CoO3-δ for Fast Oxygen Reduction
Dongkyu Lee, Ryan Jacobs, Youngseok Jee +7
Optimization of self-interstitial clusters in 3C-SiC with Genetic Algorithm
Hyunseok Ko, Amy Kaczmarowski, Izabela Szlufarska +1
Lithium transport through Lithium-ion battery cathode coatings
Shenzhen Xu, Ryan M. Jacobs, Ha M. Nguyen +4