First Principles Calculations of Vacancy Formation Energies in Σ13 Pyramidal Twin Grain Boundary of α-Al2O3

被引：21

作者：

Takahashi, Nobuaki ^{[1
]}

Mizoguchi, Teruyasu ^{[1
]}

Tohei, Tetsuya ^{[1
]}

Nakamura, Kaoru ^{[1
]}

Nakagawa, Tsubasa ^{[2
]}

Shibata, Naoya ^{[1
]}

Yamamoto, Takahisa ^{[1
,3
]}

Ikuhara, Yuichi ^{[1
,3
,4
]}

机构：

[1] Univ Tokyo, Inst Engn Innovat, Tokyo 1138656, Japan

[2] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050044, Japan

[3] Japan Fine Ceram Ctr, Nanostruct Res Lab, Nagoya, Aichi 4568587, Japan

[4] Tohoku Univ y, Adv Inst Mat Res, WPI, Sendai, Miyagi 9808577, Japan

来源：

MATERIALS TRANSACTIONS | 2009年 / 50卷 / 05期

关键词：

alpha-alumina; grain boundary; intrinsic defect energetics; first principles calculation; AB-INITIO; SAPPHIRE ALPHA-AL2O3; PLASTIC-DEFORMATION; DEFECT ENERGETICS; SELF-DIFFUSION; ALUMINA AL2O3; SEGREGATION; METALS; TIO2;

D O I：

10.2320/matertrans.MC200825

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Defect energetics in Sigma 13 pyramidal twin grain boundary (GB) of Al2O3 was investigated by a first principles projector-augmented wave method. It was found that the vacancy formation energy depends on the atomic site and the defect energetics at the GB is similar to that in the bulk Al2O3, namely the oxygen vacancy shows much higher formation energy than the aluminum vacancy and the Schottky defect is the most preferable species in a wide range of atmospheres. By analyzing the atomic structures of the GB in detail, it was Found that the defect energetics at the GB is closely related to the structural distortions, such as strains and dangling-bonds in the vicinity of the GB. [doi: 10.2320/matertrans.MC200825]

引用

页码：1019 / 1022

页数：4

共 29 条

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