Elastic properties of YAG: First-principles calculation and experimental investigation

被引：22

作者：

Huang, Zuocai ^{[1
]}

Feng, Jing ^{[1
,2
,3
]}

Pan, Wei ^{[1
]}

机构：

[1] Tsinghua Univ, State Key Lab New Ceram & Fine Proc, Dept Mat Sci & Engn, Beijing 100084, Peoples R China

[2] Kunming Univ Sci & Technol, Key Lab Adv Mat Precious Nonferrous Met, Educ Minist China, Kunming 650093, Peoples R China

[3] Kunming Univ Sci & Technol, Key Lab Adv Mat Yunnan Prov, Kunming 650093, Peoples R China

来源：

SOLID STATE SCIENCES | 2012年 / 14卷 / 09期

基金：

美国国家科学基金会;

关键词：

Y3Al5O12; Density functional theory (DFT); Hardness; Elastic anisotropy; YTTRIUM-ALUMINUM-GARNET; ELECTRONIC-STRUCTURE; SIMULATION; Y3AL5O12; BEHAVIOR; OXIDES; CREEP;

D O I：

10.1016/j.solidstatesciences.2012.07.008

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The hardness and elastic stiffness of Y3Al5O12 (YAG) were investigated by first-principles calculations and experiments. The mechanical properties including the second-order elastic coefficients, hardness, bulk modulus, Young's modulus and shear modulus were calculated by density functional theory (DFT). The calculated results were in good agreement with the experimental values. The hardness of YAG is mainly attributed to Al-tet-O bonds. The elastic anisotropy of YAG was discussed. Zener anisotropy parameter of YAG is close to unit and its universal anisotropy index is very close to zero, which indicates the structure of YAG is nearly centrosymmetric. The longitudinal and transverse sound velocities and Debye temperature were also investigated. (C) 2012 Elsevier Masson SAS. All rights reserved.

引用

页码：1327 / 1332

页数：6

共 29 条

[1] TEMPERATURE DEPENDENCE OF ELASTIC CONSTANTS OF YTTRIUM ALUMINUM GARNET [J].