The elastic and thermodynamic properties of TbAl and DyAl under high pressure

IF 1.1 4区工程技术 Q4 Engineering

High Temperatures-high Pressures Pub Date : 2021-01-01 DOI:10.32908/hthp.v50.903

Lili Liu, Cai Chen, Liwan Chen, Y. Wen

引用次数: 1

Abstract

The elastic and thermodynamic properties of TbAl and DyAl under high pressure and temperature are investigated using the density-functional theory (DFT) and the density-functional perturbation theory (DFPT) within the quasi-harmonic approximation (QHA). The calculated lattice and elastic constants at ground state (0 GPa and 0 K) are in agreement with the experimental data and previous theoretical results. Finally, when the pressure is given, all the thermodynamic quantities except for the bulk modulus increase with temperature, but the increase of the thermal expansion coefficient and the heat capacity with temperature becomes smaller. Besides, the effects of pressure on the elastic constants and the thermodynamic quantities are opposite with those of the temperature on them for TbAl and DyAl.

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TbAl和DyAl在高压下的弹性和热力学性质

利用准谐波近似(QHA)中的密度泛函理论(DFT)和密度泛函微扰理论(DFPT)研究了TbAl和DyAl在高压和高温下的弹性和热力学性质。计算得到的基态(0 GPa和0 K)晶格常数和弹性常数与实验数据和先前的理论结果一致。最后，当压力一定时，除体积模量外，其他热力学量均随温度升高而增大，但热膨胀系数和热容随温度升高的增量变小。此外，压力对TbAl和DyAl的弹性常数和热力学量的影响与温度的影响相反。

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.