Elastic constants and thermodynamic properties of AgY and CuY compounds under pressure and temperature effects

IF 1.1 4区工程技术 Q4 Engineering

High Temperatures-high Pressures Pub Date : 2021-01-01 DOI:10.32908/hthp.v50.945

Lili Liu, Cai Chen, Gang Xu, Youchang Jiang, Y. Wen, Xianshi Zeng

引用次数: 0

Abstract

Results of first principles calculations of the lattice parameter, elastic constants and some thermody-namic properties in a wide range of pressures and temperatures are reported for the B2 structure AgY and CuY. The calculated lattice and elastic constants at 0 K and 0 GPa are in agreement with the previous experimental and theoretical values. Using the density functional perturbation theory (DFPT) under the quasi-harmonic approximation (QHA), the evolution of some thermodynamic parameters concluding bulk modulus, volume expansion, thermal expansion coeff icient and heat capacity at constant pressure with temperature and pressure is computed. This is the first quantitative theoretical prediction of the reported properties and it still awaits experimental confirmation.

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压力和温度作用下AgY和CuY化合物的弹性常数和热力学性质

本文报道了B2结构AgY和CuY在各种压力和温度下晶格参数、弹性常数和一些热力学性质的第一性原理计算结果。计算得到的0 K和0 GPa时的晶格常数和弹性常数与先前的实验和理论值一致。利用准调和近似下的密度泛函微扰理论(DFPT)，计算了恒压下体积模量、体积膨胀、热膨胀系数和热容等热力学参数随温度和压力的演化规律。这是对已报道的性质的第一个定量理论预测，它仍在等待实验证实。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

High Temperatures-high Pressures THERMODYNAMICS-MECHANICS

CiteScore

1.00

自引率

9.10%

发文量

期刊介绍： High Temperatures – High Pressures (HTHP) is an international journal publishing original peer-reviewed papers devoted to experimental and theoretical studies on thermophysical properties of matter, as well as experimental and modelling solutions for applications where control of thermophysical properties is critical, e.g. additive manufacturing. These studies deal with thermodynamic, thermal, and mechanical behaviour of materials, including transport and radiative properties. The journal provides a platform for disseminating knowledge of thermophysical properties, their measurement, their applications, equipment and techniques. HTHP covers the thermophysical properties of gases, liquids, and solids at all temperatures and under all physical conditions, with special emphasis on matter and applications under extreme conditions, e.g. high temperatures and high pressures. Additionally, HTHP publishes authoritative reviews of advances in thermophysics research, critical compilations of existing data, new technology, and industrial applications, plus book reviews.