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cond-mat.mtrl-sci2025
Accelerating the discovery of low-energy structure configurations: a computational approach that integrates first-principles calculations, Monte Carlo sampling, and Machine Learning
Md Rajib Khan Musa, Yichen Qian, Jie Peng +1
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In p…
cond-mat.mtrl-sci2024
First-principles study of the energetics and the local chemical ordering of tungsten-based alloys
Yichen Qian, Mark R. Gilbert, Lucile Dezerald +2
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and…