Vibrational, elastic properties and sound velocities of zinc aluminate spinel

被引：22
|
作者：
Kushwaha, A. K. [1 ]
机构：
[1] KN Govt PG Coll, Dept Phys, Gyanpur 221304, Bhadohi, India
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 69卷
关键词：
Aluminate spinel; Elastic property; Vibrational property; Sound velocity; TOTAL-ENERGY CALCULATIONS; OXIDES ZNX2O4 X; AB-INITIO; POTENTIAL CALCULATIONS; MGAL2O4; BEHAVIOR; TEMPERATURE; SIMULATION; SPECTRA; LATTICE;
D O I：
10.1016/j.commatsci.2012.12.007
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Vibrational and elastic properties and sound velocities of zinc aluminate spinel ZnAl2O4 are calculated using nine parameter rigid-ion model. We have calculated zone-centre phonon frequencies, elastic constants, bulk modulus, compressibility coefficient, shear modulus, Youngs modulus, Poisson's ratio, Anisotropy factor. The Debye temperature and sound velocities are also calculated for zinc aluminate spinel ZnAl2O4. A detailed comparison with available experimental and previously calculated data is presented. We find an overall good agreement with the experimental and calculated results available in the literature. (C) 2012 Elsevier B.V. All rights reserved.
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收藏
页码：505 / 509
页数：5
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