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cond-mat.mtrl-sci2026
Towards Computational Microscope of Chemical Order-Disorder via ML-Accelerated Monte Carlo Simulation
Fanli Zhou, Hao Chen, Pengxiang Xu +3
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-drive…
cond-mat.mtrl-sci2025
SMC-X: A Distributed Scalable Monte Carlo Simulation Method for Chemically Complex Alloys
Xianglin Liu, Kai Yang, Fanli Zhou +1
To predict the complex chemical evolution in multicomponent alloys, it is highly desirable to have accurate atomistic simulation methods capable of reaching sufficiently large spat…
cond-mat.mtrl-sci2025
Revealing Nanostructures in High-Entropy Alloys via Machine-Learning Accelerated Scalable Monte Carlo Simulation
Xianglin Liu, Kai Yang, Yongxiang Liu +5
The computational cost of traditional first-principles method quickly becomes prohibitively expensive as the number of atoms increases. This challenge is further amplified by the n…