B2-AgMg金属间化合物点缺陷行为的理论研究  

The oretical study of point defective behaviors for intermetallic B2-AgMg

作　　者：郝志强[1] 李辉[1] 姚建刚[1] 尹登峰[1,2] HAO Zhi-Qiang;LI Hui;YAO Jian-Gang;YIN Deng-Feng(College of Engineering,Yantai Nanshan University,Yantai 265713,China;School of Materials Science and Engineering,Central South University,Changsha 410083,China)

机构地区：[1]烟台南山学院工学院,烟台265713 [2]中南大学材料科学与工程学院,长沙410083

出　　处：《原子与分子物理学报》2020年第4期611-617,共7页Journal of Atomic and Molecular Physics

基　　金：山东省高等学校“青创科技”项目(2019KJA019),山东省高等学校科技计划项目(J18KA037,J18KA039)。

摘　　要：运用密度泛函理论研究了B 2-AgMg金属间化合物中Mg原子空位,反位和Al原子空位,反位缺陷对AgMg热力学性能的影响.结果表明:Mg和Ag反位缺陷由于与周围原子形成典型的共价键而更易于形成.这四种缺陷的出现,破坏了晶体的有序结构,导致了B 2-AgMg金属间化合物的硬度,脆性以及德拜温度出现了不同程度的降低.The effects of Mg vacancy,Ag vacancy,Mg anti-site and Ag anti-site point defects on the elastic and thermal properties of B 2-AgMg intermetallic compound were investigated by the first-principle pseudopotential plane-wave calculations.The results show that Mg anti-site and Ag anti-site can easily form in B 2-AgMg.The appearance of these four point defects tends to decrease the hardness,brittleness and Debye temperature of B 2-AgMg intermetallic due to the breaking of the ordered structure.

关 键 词：AgMg金属间化合物 点缺陷 弹性常数 热学性能 

分 类 号：TG146.2[一般工业技术—材料科学与工程]