First-principles calculation of grain boundary energy and grain boundary excess free volume in aluminum: role of grain boundary elastic energy

被引：49

作者：

Uesugi, Tokuteru ^{[1
]}

Higashi, Kenji ^{[1
]}

机构：

[1] Osaka Prefecture Univ, Dept Mat Sci, Grad Sch Engn, Sakai, Osaka 5998531, Japan

来源：

JOURNAL OF MATERIALS SCIENCE | 2011年 / 46卷 / 12期

关键词：

FCC METALS; TILT; EXPANSION; AL; SIMULATION; STABILITY; VACANCIES; EXCHANGE; DENSITY;

D O I：

10.1007/s10853-011-5305-2

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We examined the grain boundary energy (GBE) and grain boundary excess free volume (BFV) by applying the first-principles calculation for six [110] symmetric tilt grain boundaries in aluminum to clarify the origin of GBE. The GBE increased linearly as BFV increased. The elastic energy associated with BFV, namely the grain boundary elastic energy, was estimated as a function of BFV and the shear modulus. The grain boundary elastic energies were close in value to the GBEs. The charge density distributions indicated that the bonding in the grain boundary region is significantly different from the bonding in the bulk. The grain boundary elastic energies were 15-32% higher than the GBEs. This overestimation of the grain boundary elastic energy is caused by the characteristics of the electronic bonding at the grain boundary, which is different from bonding in the bulk. We have concluded that GBE results mainly from the grain boundary elastic energy.

引用

页码：4199 / 4205

页数：7