L12-Co3X(X=Ti,Ta,Al,W,V)点缺陷结构的理论计算  

Theoretical Calculation of Point Defective Structures of L12-Co3X(X=Ti,Ta,Al,W,V)Intermetallic Compound by First-Principles Methods

作　　者：陈律[1,2] 刘逸众 Chen Lü;Liu Yizhong(Aviation Electromechanical Equipment Maintenance Department,Changsha Aeronautical Vocational and Technical College;Aviation Electromechanical Equipment Maintenance Department,Air Force Institute of Aeronautical Maintenance Technology;Hunan Aircraft Maintenance Engineering Technology Research Center)

机构地区：[1]长沙航空职业技术学院航空机电设备维修学院,长沙410124 [2]空军航空维修技术学院航空机电设备维修学院 [3]湖南省飞机维修工程技术研究中心

出　　处：《特种铸造及有色合金》2020年第9期929-934,共6页Special Casting & Nonferrous Alloys

基　　金：湖南省自然科学基金科教联合基金资助项目(2020JJ7076)。

摘　　要：运用第一性原理赝势平面波方法,研究了L12-Co3X(X=Ti,Ta,Al,W,V)金属间化合物的基本物性及其点缺陷结构的几何、能态与电子结构。通过对相应合金中两种组元原子的空位和反位点缺陷结构形成热与结合能的计算与比较,分析了L12-Co3X(X=Ti,Ta,Al,W,V)金属间化合物中点缺陷结构的种类与存在形式。结果表明,L12-Co3X(X=Ti,Ta,Al,W,V)金属间化合物的点缺陷结构与L12-Ni3Al合金保持一致,主要是Co原子晶格以及X原子晶格上出现反位缺陷。基于晶体总电子态密度结构信息的分析,很好地验证了上述计算结果。The energetics,geometrical and electronic structures of L12-Co3X(X=Ti,Ta,Al,W,V)intermetallic compound and its point defective constructions were calculated by first-principles pseudopotential plane-wave method.Based on the calculation and comparison about the heat of formation and the energy of formation for VX、VCo、CoX、XCopoint defective structures,the type and the geometrical configuration of point defects in L12-Co3X(X=Ti,Ta,Al,W,V)intermetallic compound were analyzed.The results reveal that the major point defects in L12-Co3X(X=Ti,Ta,Al,W,V)intermetallic compound are anti-site defect both in the Co sublattice or in the X sublattice.In rich-Co alloy it is mainly Co anti-site defect,whereas in rich-X alloy it is mostly X anti-site defect,consistent with L12-Ni3Al alloy.Based on the analysis of the total electronic density of states(DOS)for the L12-Co3X(X=Ti,Ta,Al,W,V)crystal model including VX、VCo、CoX、XCopoint defective structures,the calculated results were verified objectively.

关 键 词：钴基高温合金 点缺陷结构 赝势平面波方法 

分 类 号：TG132.32[一般工业技术—材料科学与工程] TG111.2[金属学及工艺—合金]