Tix(AlNbZr)100-x系多主元合金力学性能的第一性原理研究

doi:10.13251/j.issn.0254-6051.2022.09.043

金属热处理 ›› 2022, Vol. 47 ›› Issue (9): 250-256.DOI: 10.13251/j.issn.0254-6051.2022.09.043

Ti_x(AlNbZr)_100-x系多主元合金力学性能的第一性原理研究

张倩¹, 李志昂¹, 刘倩倩¹, 刘宏武², 王青峰¹

1.燕山大学亚稳材料制备技术与科学国家重点实验室, 河北秦皇岛 066004;
2.中国航发北京航空材料研究院先进钛合金航空科技重点实验室, 北京 100095

收稿日期:2022-04-19 修回日期:2022-07-19 发布日期:2022-10-18
通讯作者: 刘宏武,高级工程师,博士,E-mail:liuhongwu0335@163.com
作者简介:张倩(1997—),女,硕士研究生,主要研究方向为高熵合金材料研究,E-mail:1150659703@qq.com。
基金资助:
中国航空发动机集团科技创新平台项目(CXPT-2021-029)

First-principles study on mechanical properties of Ti_x(AlNbZr)_100-x series multi-principal element alloys

Zhang Qian¹, Li Zhiang¹, Liu Qianqian¹, Liu Hongwu², Wang Qingfeng¹

1. Metastable Materials Science and Technology State Key Laboratory, Yan Shan University, Qinhuangdao Hebei 066004, China;
2. Aviation Key Laboratory of Science and Technology on Advanced Titanium Alloys, AECC Beijing Institute of Aeronautical Materials, Beijing 100095, China

Received:2022-04-19 Revised:2022-07-19 Published:2022-10-18

摘要/Abstract

摘要： 通过对合金的固溶体参数以及相比例图进行计算,研究了Ti_x(AlNbZr)_100-x系多主元合金的固溶体相形成规律,运用基于密度泛函理论的第一性原理方法研究了Ti含量变化对Ti_x(AlNbZr)_100-x系多主元合金结构稳定性以及力学性能的影响。结果表明,Ti_x(AlNbZr)_100-x系多主元合金可以形成稳定的固溶体相,且合金主要由BCC相和Al₃Zr₅相组成,随Ti含量增加,合金的液相线降低,Al₃Zr₅相的相形成温度减小,直到Ti含量为60%~70%时,Al₃Zr₅相消失,合金由单一BCC相组成;Ti含量增加可以提高合金的结构稳定性,当Ti含量为25%~70%时,合金具有良好的力学稳定性,合金的体积模量、剪切模量以及杨氏模量随着Ti含量的增加呈上升趋势。Ti_x(AlNbZr)_100-x系多主元合金的基态能量和形成热随着Ti含量的增加而降低,表明增加Ti含量可以增加该合金系的热力学稳定性,使合金更易形成固溶体相。

关键词: 多主元合金, 密度泛函理论, 第一性原理, 力学稳定性

Abstract: By calculating the solid solution parameters and phase diagram of alloy, the formation law of the solid solution phase of the Ti_x(AlNbZr)_100-x series multi-principal element alloys was studied. The effect of Ti content on structural stability and mechanical properties of the Ti_x(AlNbZr)_100-x series multi-principal alloy was investigated by means of first principles method based on density functional theory. The results show that the Ti_x(AlNbZr)_100-x series multi-principal element alloys can form a stable solid solution phase, and the alloy is mainly composed of BCC phase and Al₃Zr₅ phase. With the increase of Ti content, the liquidus line of the alloy decreases, and the phase formation temperature of Al₃Zr₅ decreases, when the Ti content is 60%-70%, Al₃Zr₅ phase disappears and the alloy is composed of a single BCC phase. Increasing Ti content can improve the structural stability of the alloy. When the Ti content is 25%-70%, the alloy has good mechanical stability. The bulk modulus, shear modulus and Young's modulus of the alloy increase with the increase of Ti content. The ground state energy and heat of formation of Ti_x(AlNbZr)_100-x series multi-principle element alloys decrease with the increase of Ti content, indicating that increase of Ti content can increase thermodynamic stability of the alloy system and make the alloy easier to form a solid solution phase.

Key words: multi-principal alloy, density functional theory, first principles, mechanical stability

中图分类号:

TG146.2

张倩, 李志昂, 刘倩倩, 刘宏武, 王青峰. Ti_x(AlNbZr)_100-x系多主元合金力学性能的第一性原理研究[J]. 金属热处理, 2022, 47(9): 250-256.

Zhang Qian, Li Zhiang, Liu Qianqian, Liu Hongwu, Wang Qingfeng. First-principles study on mechanical properties of Ti_x(AlNbZr)_100-x series multi-principal element alloys[J]. Heat Treatment of Metals, 2022, 47(9): 250-256.

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Ti_x(AlNbZr)_100-x系多主元合金力学性能的第一性原理研究

First-principles study on mechanical properties of Ti_x(AlNbZr)_100-x series multi-principal element alloys

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Tix(AlNbZr)100-x系多主元合金力学性能的第一性原理研究

First-principles study on mechanical properties of Tix(AlNbZr)100-x series multi-principal element alloys

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Ti_x(AlNbZr)_100-x系多主元合金力学性能的第一性原理研究

First-principles study on mechanical properties of Ti_x(AlNbZr)_100-x series multi-principal element alloys