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cond-mat.mtrl-sci2025
Thermal Equilibrium Vacancy Concentration in an Alloy with Chemical Short-Range Order
Hao Tang, Hoje Chun, Rafael Gomez-Bombarelli +2
The equilibrium vacancy concentration in multi-principal element alloys remains a controversial and nontrivial subject, primarily because of chemical complexity and chemical short-…
cond-mat.mtrl-sci2025
Accelerating and enhancing thermodynamic simulations of electrochemical interfaces
Xiaochen Du, Mengren Liu, Jiayu Peng +6
Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsor…
cond-mat.mtrl-sci2024
Deep Learning of Mean First Passage Time Scape: Chemical Short-Range Order and Kinetics of Diffusive Relaxation
Hoje Chun, Hao Tang, Bin Xing +2
Processes slow compared to atomic vibrations pose significant challenges in atomistic simulations, particularly for phenomena such as diffusive relaxations and phase transitions, w…