First-principles determination of the effects of boron and sulfur on the ideal cleavage fracture in Ni3Al

被引：30
|
作者：
Sun, SN [1 ]
Kioussis, N [1 ]
Ciftan, M [1 ]
机构：
[1] USA,RES OFF,DIV PHYS,RES TRIANGLE PK,NC 27709
来源：
PHYSICAL REVIEW B | 1996年 / 54卷 / 05期
关键词：
D O I：
10.1103/PhysRevB.54.3074
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The effects of boron and sulfur impurities on the ideal cleavage fracture properties of Ni3Al under tensile stress are investigated using the full-potential linear-muffin-tin-orbital total-energy method, with a repeated slab arrangement of atoms simulating an isolated cleavage plane. Results for the stress-strain relationship, ideal cleavage energies, ideal yield stress and strains with and without impurities are presented, and the electronic mechanism underlying the contrasting effects of boron and sulfur impurities on the ideal cleavage of Ni3Al is elucidated.
引用
收藏
页码：3074 / 3078
页数：5
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