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α-(Al,Cr,Fe)₂O₃相稳定性和力学性能的第一性原理计算∗
刘浩¹, 施杰¹, 张泽^1,2, 鲜广³, 赵海波⁴, 杜昊^1,2
1.贵州大学机械工程学院贵阳 550025;2.贵州大学现代制造技术教育部重点实验室贵阳 550025;3.四川大学机械工程学院成都 610065;4.四川大学分析测试中心成都 610065

摘要:

采用第一性原理分别对 α-Al₂ O₃ 、α-(Al_{0. 75}Cr_{0. 25} )₂ O₃ 、α-(Al_{0. 75-x}Cr_{0. 25}Fe_x)₂ O₃ 和 α-(Al_{0. 75}Cr_{0. 25-x}Fe_x)₂ O₃ 相晶胞体积、结合能、态密度和力学性能的变化进行计算。研究表明:α-(Al_{0. 75-x}Cr_{0. 25}Fe_x )₂ O₃ 四元相的晶胞体积随着 Fe 原子置换数量的增加而缓慢增大,α-(Al_{0. 75}Cr_{0. 25-x}Fe_x)₂ O₃ 四元相晶胞的体积随着 Fe 原子数量的增加而迅速减小;相结合能结果显示,α-Al₂ O₃ 、 α-(Al_{0. 75}Cr_{0. 25} )₂ O₃ 、α-(Al_{0. 75}Cr_{0. 25-x}Fe_x_{0. 75}Cr_{0. 25-x}Fe_x_{0. 75}Cr_{0. 25-x}Fe_x)₂ O₃ 和 α-(Al_{0. 75}Cr_{0. 25-x}Fe_x)₂ O₃ 相均为稳定结构,其中 α-Al₂ O₃ 相的结合能最低,随着置换原子种类和数量的增加,结合能增大,相稳定性下降;当 Fe 元素原子数量占金属元素总原子数 0 ~ 3 at. % 时,α- (Al_{0. 75}Cr_{0. 25-x}Fe_x_{0. 75}Cr_{0. 25-x}Fe_x)₂ O₃ 和 α-(Al_{0. 75}Cr_{0. 25-x}Fe_x)₂ O₃ 四元相的硬度、H/ E 和 H³ / E^?2 较 α-(Al_{0. 75}Cr_{0. 25} )2O3 相有明显提升,但均低于 α-Al₂ O₃ 相,仅 α-(Al0. 63Cr0. 25Fe0. 12 )₂ O₃ 相的 H/ E 和 H³ / E^?2值高于 α-Al₂ O₃ 相。

关键词: 物理气相沉积第一性原理 α-(Al_{0. 75}Cr_{0. 25} )₂ O₃ 相稳定性力学性能

DOI：10.11933/j.issn.1007-9289.20201227002

分类号:

基金项目:国家自然科学基金(51805102)、贵州省科学技术基金(黔科合基础[2020]1Y228)和贵州省教育厅青年科技人才成长(黔教合 KY 字[2017] 108)资助项目

Phase Stability and Mechanical Properties of α-(Al_{0. 75}Cr_{0. 25} )₂ O₃ Phase by First-principles Calculation

Liu Hao¹, Shi Jie¹, Zhang Ze^1,2, Xian Guang³, Zhao Haibo⁴, Du Hao^1,2

1.College of Mechanical Engineering, Guizhou University, Guiyang 550025 , China;2.Key Laboratory of Advanced Manufacturing Technology of Ministry of Education, Guizhou University, Guiyang 550025 , China;3.College of Mechanical Engineering, Sichuan University, Chengdu 610065 , China;4.Analysis and Testing Centre, Sichuan University, Chengdu 610065 , China

Abstract:

Comparable study regarding cell volume, binding energy, total electronic density, and mechanical properties were carried out for α-Al₂O₃ , α-(Al_{0. 75}Cr_{0. 25} )₂O₃ , α-(Al_{0. 75-x}Cr_{0. 25}Fe_x )₂O₃ , and α-(Al_{0. 75}Cr_{0. 25-x}Fe_x )₂O₃ phases using first principles calcula- tion. The results show that the volume of α-(Al_{0. 75-x}Cr_{0. 25}Fe_x )₂O₃ phase increases with the increasing Fe substitution of Al, while the volume of α-(Al_{0. 75}Cr_{0. 25-x}Fe_x )₂O₃ phase decreases as Fe content increases. The binding energy indicates that all the phases, inclu- ding α-Al₂O₃ , α-(Al_{0. 75}Cr_{0. 25} )₂O₃ , α-(Al_{0. 75-x}Cr_{0. 25}Fe_x )₂O₃ , and α-(Al_{0. 75}Cr_{0. 25-x}Fe_x )₂O₃ phases, are stable, among which α- Al₂O₃ is the most stable phase, whereas the stability decrease as the number of impurity atom increases. An increase of hardness, H/ E and H3 / E?2 is detected for both α-(Al_{0. 75-x}Cr_{0. 25}Fe_x )₂O₃ and α-(Al_{0. 75}Cr_{0. 25-x}Fe_x )₂O₃ phases compared with α-(Al_{0. 75}Cr_{0. 25} )₂O₃ phase as determined by the increasing amount of Fe atoms with a range of 0-3 at. %. All the phases including α- (Al_{0. 75}Cr_{0. 25} )₂O₃, α-(Al_{0. 75-x}Cr_{0. 25}Fe_x )₂O₃ , and α-(Al_{0. 75}Cr_{0. 25-x}Fe_x )₂O₃ show lower mechanical properties compared to α-Al₂O₃ phase except for the α-(Al_{0. 63}Cr_{0. 25}Fe_{0. 12} )₂O₃ phase that have higher H/ E and H³ / E^?2 .

Key words: physical vapor deposition first principles calculation α-(Al_{0. 75}Cr_{0. 25} )₂ O₃ phase stability mechanical properties