Theoretical Calculation of Point Defective Structures of L1<sub>2</sub>-Co<sub>3</sub>X （X=Ti,Ta,Al,W,V） Intermetallic Compound by First-Principles Methods

Chen Lü; Liu Yizhong

doi:10.15980/j.tzzz.2020.09.001

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Theoretical Calculation of Point Defective Structures of L1₂-Co₃X （X=Ti,Ta,Al,W,V） Intermetallic Compound by First-Principles Methods
Vol. 40, Issue 9, Pages: 929-934(2020)
Published： 2020 ，
DOI： 10.15980/j.tzzz.2020.09.001

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[1]陈律,刘逸众.L1_2-Co_3X(X=Ti,Ta,Al,W,V)点缺陷结构的理论计算[J].特种铸造及有色合金,2020,40(09):929-934.

Chen Lü, Liu Yizhong. Theoretical Calculation of Point Defective Structures of L1₂-Co₃X （X=Ti,Ta,Al,W,V） Intermetallic Compound by First-Principles Methods. [J]. Special Casting & Nonferrous Alloys 40(9):929-934(2020)
[1]陈律,刘逸众.L1_2-Co_3X(X=Ti,Ta,Al,W,V)点缺陷结构的理论计算[J].特种铸造及有色合金,2020,40(09):929-934. DOI： 10.15980/j.tzzz.2020.09.001.

Chen Lü, Liu Yizhong. Theoretical Calculation of Point Defective Structures of L1₂-Co₃X （X=Ti,Ta,Al,W,V） Intermetallic Compound by First-Principles Methods. [J]. Special Casting & Nonferrous Alloys 40(9):929-934(2020) DOI： 10.15980/j.tzzz.2020.09.001.

摘要

运用第一性原理赝势平面波方法

研究了L1

-Co

X（X=Ti

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L1

-Co

X（X=Ti

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

-Co

X（X=Ti

V）金属间化合物的点缺陷结构与L1

-Ni

Al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。

Abstract

The energetics

geometrical and electronic structures of L1

-Co

X（X =Ti

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 L1

-Co

X（X=Ti

V）intermetallic compound were analyzed.The results reveal that the major point defects in L1

-Co

X（X=Ti

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-Xalloy it is mostly Xanti-site defect

consistent with L1

-Ni

Al alloy.Based on the analysis of the total electronic density of states（DOS）for the L1

-Co

X（X=Ti

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

Keywords

Cobalt Base SuperalloyPoint Defect StructuresPlane-wave Pseudopotential Method

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

DOI： 10.15980/j.tzzz.2020.09.001

摘要

Abstract

关键词

Keywords

references

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