Surface energy and relaxation in boron carbide (10(1)over-bar1) from first principles

被引：24

作者：

Beaudet, Todd D. ^{[1
]}

Smith, John R. ^{[2
,3
]}

Adams, Jane W. ^{[1
]}

机构：

[1] US Army, Res Lab, Aberdeen Proving Ground, MD 21005 USA

[2] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA

[3] Johns Hopkins Univ, Dept Mech Engn, Baltimore, MD 21218 USA

来源：

SOLID STATE COMMUNICATIONS | 2015年 / 219卷

关键词：

Surface energy; Work of separation; Fracture; Density functional theory; GENERALIZED-GRADIENT APPROXIMATION; MECHANICAL-PROPERTIES; PSEUDOPOTENTIALS; EXCHANGE; FRACTURE;

D O I：

10.1016/j.ssc.2015.06.021

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The surface energy of the boron carbide polytype B11Cp(CBC) for planar separations along {10 (1) over bar1} was determined to be 3.21 J/m(2) via first-principles density-functional computations. Surface atomic relaxations are relatively large, thereby lowering the surface energy significantly. The icosahedra are not intact on the surface, i.e., severed polyhedra are the lowest energy surface configuration. Good agreement was found with an experimental average fracture surface energy. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：43 / 47

页数：5

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