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cond-mat.mtrl-sci2022
Equation of state for tungsten predicted by ensemble theory
Yue-Yue Tian, Bo-Yuan Ning, X. -D. Xiang +2
Equation of state (EOS) for bcc tungsten at 300 K (or 3000 K) up to 1000 GPa (or 300 GPa) was predicted for the first time by solving the partition function via a direct integral a…
cond-mat.mtrl-sci2022★ 8 cited
Pressure-induced structural phase transitions of zirconium: An ab initio study based on statistical ensemble theory
Bo-Yuan Ning
The structural phase behaviors of pure zirconium metal under compressions up to GPa at room temperature are investigated from the perspective of ensemble theory where the par…