Lattice Dynamics and Thermodynamics of Molybdenum from First-Principles Calculations

待确认 10 由 wang 发布于 2026/5/4 21:59:00

DOI:10.1021/jp9073637
作者：Zhao-Yi Zeng*, Cui-E Hu, Ling-Cang Cai, Xiang-Rong Chen*, Fu-Qian Jing
文献类型：期刊论文
补充材料：只需要正文
文献链接：https://doi.org/10.1021/jp9073637

American Chemical Society (ACS)

Abstract：We calculated the phase transition, elastic constants, full phonon dispersion curves, and thermal properties of molybdenum (Mo) for a wide range of pressures using density functional theory.

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