Structural, elastic and thermodynamic properties of the binary precipitates γ-TiAl, DO22-Al3Ti and α2-Ti3Al

IF 1.1 4区工程技术 Q4 Engineering

High Temperatures-high Pressures Pub Date : 2023-01-01 DOI:10.32908/hthp.v52.1133

Lili Liu, Cai Chen, Linlin Shen, Gang Xu, Y. Wen, Xianshi Zeng

引用次数: 0

Abstract

The pressure dependence of the lattice and elastic constants of the binary precipitates γ-TiAl, DO22-Al3Ti and α2-Ti3Al are firstly investigated by using a ﬁrst-principles approach. The calculated results at 0 GPa and 0 K agree well with the existing experimental and other theoretical values. Using the density-functional perturbation theory (DFPT) under the quasiharmonic approximation (QHA), the temperature and pressure dependencies of the bulk modulus, the Gibbs free energy, the thermal expansion coefficient, as well as the heat capacity at constant pressure are investigated systematically in the ranges of 0–1000 K and 0–30 GPa.

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γ-TiAl、DO22-Al3Ti和α2-Ti3Al二元相的结构、弹性和热力学性质

首先用第一性原理方法研究了γ-TiAl、DO22-Al3Ti和α2-Ti3Al二元析出相的晶格常数和弹性常数与压力的关系。在0 GPa和0 K下的计算结果与已有的实验值和其他理论值吻合较好。利用准谐波近似(QHA)下的密度泛函微扰理论(DFPT)，系统地研究了在0 - 1000k和0 - 30gpa范围内恒压下的体积模量、吉布斯自由能、热膨胀系数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.