The effects of vacancies in the mechanical properties of tungsten: A first-principles study

被引：12
|
作者：
Giusepponi, Simone [1 ]
Celino, Massimo [1 ]
机构：
[1] ENEA, CR Casaccia, I-00123 Rome, Italy
来源：
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2015年 / 342卷
关键词：
Tungsten; DFT; Ideal tensile strength; First-principles; Defects; ALLOYS; PSEUDOPOTENTIALS; STRENGTH; DEFECTS;
D O I：
10.1016/j.nimb.2014.09.005
中图分类号：
TH7 [仪器、仪表];
学科分类号：
0804 ; 080401 ; 081102 ;
摘要：
Both mechanical and structural properties of bcc crystal tungsten in presence of mono and divacancy defects has been investigated by using accurate first-principles total energy methods based on density functional theory. A model for tungsten containing a concentration of vacancies of about 2% and 4% has been developed and used to compute the maximum tensile stress required to reach elastic instability under increasing load. Moreover stress effects on the crystalline structure have been characterized in terms of structural displacements. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：70 / 75
页数：6
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