亥姆霍兹自由能
材料科学
k-最近邻算法
合金
力矩(物理)
状态方程
热力学
格子(音乐)
体积热力学
协调数
凝聚态物理
立方晶系
晶体结构
分子动力学
物理
量子力学
结晶学
化学
冶金
离子
人工智能
计算机科学
声学
作者
Nguyễn Quang Học,Vu Minh Huyen,Nguyen Thi Mai Van,Hua Xuan Dat
标识
DOI:10.1142/s0217984922501834
摘要
We derive analytic expressions of Helmholtz free energy, crystal parameters, nearest neighbor distance and mean nearest neighbor distance between two atoms, volume and equation of state of metal and substitutional alloy with FCC structure on the basis of the statistical moment method. We perform numerical calculations of density and ratio of volume at pressure [Formula: see text] to volume at zero pressure for metals Al, Cu and substitutional alloy AlCu at temperature up to 1500 K and pressure up to 350 GPa when using the Mie–Lennard–Jones [Formula: see text] potential and the coordination sphere method. Our calculation results are compared with the experimental data, other theoretical calculations and molecular dynamics simulations.
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