A semi-analytic universal model on elasticity across wide temperatures and pressures

被引:0
|
作者
Yang, Zhen [1 ]
Xian, Jiawei [2 ]
Gao, Xingyu [2 ]
Tian, Fuyang [1 ]
Song, Haifeng [2 ]
机构
[1] Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China
[2] Inst Appl Phys & Computat Math, Natl Key Lab Computat Phys, Beijing 100094, Peoples R China
来源
JOURNAL OF CHEMICAL PHYSICS | 2024年 / 161卷 / 19期
关键词
TOTAL-ENERGY CALCULATIONS; HIGH-ENTROPY ALLOYS; SHEAR MODULUS; DEPENDENCE; PYROLITE; METALS;
D O I
10.1063/5.0231337
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A semi-analytic model is presented universally for the elastic constants and moduli of solid phases in a wide range of temperatures and pressures. We derive in detail the model as a function of temperature and pressure, where the characteristic temperature is clearly associated with the Debye temperature. The abundant experiments of thermal elasticity for Cr-Mn-Fe-Co-Ni high entropy alloys are used to estimate the validity of the characteristic temperature of elasticity. The linear process of the analytical part significantly reduces the high computational and experimental cost of elasticity across a wide range of temperatures and pressures. We take the elastic property of beryllium within the range of up to 6000 K and 500 GPa as a prototype to investigate the accuracy, efficiency and extrapolation of this model. The application to Mg3Al2Si3O12-pyrope and CaSiO3-perovskite in the Earth's mantle further suggests that our model excellently describes the elasticity of different materials across a wide range of temperatures and pressures.
引用
收藏
页数:15
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