基于第一性原理的CrCuFeNiTi高熵合金涂层的相及稳定性分析

doi:10.13251/j.issn.0254-6051.2021.07.012

金属热处理 ›› 2021, Vol. 46 ›› Issue (7): 60-64.DOI: 10.13251/j.issn.0254-6051.2021.07.012

基于第一性原理的CrCuFeNiTi高熵合金涂层的相及稳定性分析

徐洪洋¹, 孟雯露¹, 卢金斌¹, 马明星²

1.苏州科技大学机械工程学院, 江苏苏州 215009;
2.中原工学院材料与化工学院, 河南郑州 450007

收稿日期:2021-02-19 出版日期:2021-07-25 发布日期:2021-12-10
通讯作者: 卢金斌,教授,博士,E-mail: ljbjohn@163.com
作者简介:徐洪洋(1996—),男,硕士研究生,主要研究方向为金属材料的增材制造和数值模拟,E-mail: xu18351031375@163.com。
基金资助:
国家自然科学基金(51271115);江苏省研究生科研与实践创新计划(KYCX19_2018)

Phase and stability analysis of CrCuFeNiTi high entropy alloy coating based on first principles

Xu Hongyang¹, Meng Wenglu¹, Lu Jinbin¹, Ma Mingxing²

1. School of Mechanical Engineering, Suzhou University of Science and Technology, Suzhou Jiangsu 215009, China;
2. School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhengzhou Henan 450007, China

Received:2021-02-19 Online:2021-07-25 Published:2021-12-10

摘要/Abstract

摘要： 采用等离子弧在45钢基体上熔覆了CrCuFeNiTi高熵合金涂层,经X射线衍射分析涂层中的物相有BCC、FCC和Fe₂Ti相,并对BCC、FCC和Fe₂Ti相进行了成分测试,采用CASTEP中的虚拟晶体近似方法建立了BCC、FCC和Fe₂Ti相的晶体结构模型,基于第一性原理计算了涂层中BCC、FCC和Fe₂Ti相的晶格常数,并与涂层中BCC、FCC和Fe₂Ti相的X射线测试结果进行了比较,另外计算了BCC和FCC相的弹性常数C_ij、体积模量B、剪切模量G、杨氏模量E和泊松比ν。结果表明,涂层中BCC和FCC相以及Fe₂Ti的晶格常数计算值与试验值的误差为0.43%~3.05%,BCC、FCC和Fe₂Ti相的生成热均为负值且BCC和FCC相的弹性常数C₁₁、C₁₂和C₄₄满足立方结构高熵合金的力学稳定性限制条件,可知BCC、FCC和Fe₂Ti相是稳定的。另外由C₁₂-C₄₄>0,G/B<0.57,ν>0.26可知BCC和FCC相以金属键结合且呈现韧性的特征。

关键词: 等离子熔覆, 第一性原理计算, 晶格常数, 弹性常数, 生成热

Abstract: CrCuFeNiTi high entropy alloy coating was deposited on 45 steel substrate by plasma arc. The phases of the coating were BCC, FCC and Fe₂Ti phase which analyzed by means of XRD, and the composition of BCC, FCC and Fe₂Ti phases were tested. The crystal structure model of BCC, FCC and Fe₂Ti phases were established by using the virtual crystal approximation method in CASTEP. The lattice constants of BCC, FCC and Fe₂Ti phases in the coating were calculated based on the first principles, and compared with the X-ray test results of BCC, FCC and Fe₂Ti phases in the coating. In addition, the elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν of BCC and FCC phases were calculated. The results show that the deviation between the calculated lattice constant of BCC, FCC and Fe₂Ti phase and the experimental value is 0.43%-3.05%. The heat of formation of BCC, FCC and Fe₂Ti phases is negative, and the elastic constants C₁₁, C₁₂ and C₄₄ of BCC and FCC phases meet the requirements of mechanical stability constraints of cubic high-entropy alloys, which show that BCC, FCC and Fe₂Ti phases are stable. In addition, the BCC and FCC phases are combined with metal bonds and exhibit toughness characteristics according to the calculation results of C₁₂-C₄₄>0,G/B<0.57,ν>0.26.

Key words: plasma cladding, first principle calculation, lattice constant, elastic constant, heat of formation

中图分类号:

TB31

徐洪洋, 孟雯露, 卢金斌, 马明星. 基于第一性原理的CrCuFeNiTi高熵合金涂层的相及稳定性分析[J]. 金属热处理, 2021, 46(7): 60-64.

Xu Hongyang, Meng Wenglu, Lu Jinbin, Ma Mingxing. Phase and stability analysis of CrCuFeNiTi high entropy alloy coating based on first principles[J]. Heat Treatment of Metals, 2021, 46(7): 60-64.

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基于第一性原理的CrCuFeNiTi高熵合金涂层的相及稳定性分析

Phase and stability analysis of CrCuFeNiTi high entropy alloy coating based on first principles

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