Phase transformation and equation of state in Ti–45Al alloy under high pressure

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2024-01-05 DOI:10.1016/j.calphad.2023.102641

Xi Li , Ruixiang Zhu , Jinghua Xin , Minsi Luo , Shun-Li Shang , Zi-Kui Liu , Chongshan Yin , Ken-Ichi Funakoshi , Rian Johannes Dippenaar , Yuji Higo , Ayumi Shiro , Mark Reid , Takahisa Shobu , Koichi Akita , Wei-Bing Zhang , Klaus-Dieter Liss

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引用次数: 0

Abstract

The phase transformations and pressure-volume dependencies of the Ti–45Al alloy with respect to pressure have been investigated by means of in-situ observation using multi anvil-type high-pressure devices and synchrotron radiation. Under hydrostatic compression from 0 to 10.1 GPa, about 2.3 vol % of γ transforms continuously to α₂. Lattice parameters as well as volume fractions of these two phases have been determined as functions of pressure. Bulk moduli estimated using Birch-Murnaghan's equation of state are 146.2 GPa for the γ phase, 136.7 GPa for the α₂ phase, and 145.6 GPa for their two-phase mixture of Ti–45Al alloy. First-principles have also applied to investigate bulk moduli of two single phases, and the deviation between calculations and measurements is discussed and attributed to mainly phase transformation. The present study provides useful insights into thermodynamics of α₂ and γ phases under high pressure.

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高压下 Ti-45Al 合金的相变和状态方程

通过使用多砧型高压装置和同步辐射进行原位观测，研究了 Ti-45Al 合金的相变和压力-体积随压力的变化。在 0 至 10.1 GPa 的静水压力下，约 2.3 Vol % 的 γ 不断转化为 α2。这两相的晶格参数和体积分数已被确定为压力的函数。使用 Birch-Murnaghan 状态方程估算的体积模量为：γ 相 146.2 GPa，α2 相 136.7 GPa，Ti-45-Al 合金两相混合物 145.6 GPa。第一性原理也被用于研究两种单相的体积模量，讨论了计算与测量之间的偏差，并将其主要归因于相变。本研究为高压下 α2 和 γ 相的热力学提供了有用的见解。

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来源期刊

Calphad-computer Coupling of Phase Diagrams and Thermochemistry 化学-热力学

CiteScore

4.00

自引率

16.70%

发文量

审稿时长

2.5 months

期刊介绍： The design of industrial processes requires reliable thermodynamic data. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) aims to promote computational thermodynamics through development of models to represent thermodynamic properties for various phases which permit prediction of properties of multicomponent systems from those of binary and ternary subsystems, critical assessment of data and their incorporation into self-consistent databases, development of software to optimize and derive thermodynamic parameters and the development and use of databanks for calculations to improve understanding of various industrial and technological processes. This work is disseminated through the CALPHAD journal and its annual conference.