Pressure and temperature effects on the anisotropic and thermodynamic properties of NiAl and FeAl

IF 1.1 4区工程技术 Q4 Engineering

High Temperatures-high Pressures Pub Date : 2022-01-01 DOI:10.32908/hthp.v51.1119

Lili Liu, Y. Wen, Shanshan Liu, Jing Xiong, Q. Liao

引用次数: 0

Abstract

We present the elastic constants of NiAl and FeAl compounds under high pressure and high temperature by using a ﬁrst-principles approach. The temperature dependent elastic constants are predicted from the combinations of static volume-dependent elastic constants derived from the ﬁrst-principles total-energy method within the density-functional theory (DFT). The calculated lattice and elastic constants at ground state are in agreement with the existing experimental and other theoretical values. Using the density-functional perturbation theory (DFPT) under the quasi-harmonic approximation (QHA), the temperature and pressure dependencies of the bulk modulus, the volume expansion, the thermal expansion, as well as the heat capacity at constant pressure are systematically investigated in the ranges of 0-1200 K and 0-50 GPa.

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压力和温度对NiAl和FeAl各向异性和热力学性质的影响

本文用第一性原理方法给出了NiAl和FeAl化合物在高压和高温下的弹性常数。利用密度泛函理论(DFT)中第一性原理全能量法导出的静态体积相关弹性常数的组合，预测了温度相关弹性常数。计算得到的基态晶格常数和弹性常数与已有的实验值和其他理论值一致。利用准谐波近似下的密度泛函微扰理论(DFPT)，系统地研究了在0 ~ 1200 K和0 ~ 50 GPa范围内恒压下的体积模量、体积膨胀、热膨胀和热容与温度和压力的关系。

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.