Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study

被引：81

作者：

Li, Hui ^{[1
]}

Zhang, Litong ^{[1
]}

Zeng, Qingfeng ^{[1
]}

Wang, Junjie ^{[1
]}

Cheng, Laifei ^{[1
]}

Ren, Haitao ^{[1
]}

Guan, Kang ^{[1
]}

机构：

[1] Northwestern Polytech Univ, Natl Key Lab Thermostruct Composite Mat, Xian 710072, Shaanxi, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 49卷 / 04期

关键词：

First-principles molecular dynamics; Structure prediction; Elastic properties; ZrB; ZrB2; GENERALIZED GRADIENT APPROXIMATION; MOLECULAR-DYNAMICS; HETEROPHASE INTERFACES; ELECTRONIC-STRUCTURE; TEMPERATURE; ZIRCONIUM; DIBORIDES; HAFNIUM; SYSTEMS; STATE;

D O I：

10.1016/j.commatsci.2010.06.027

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The existences of potential crystal structures of ZrB and ZrB2 are studied by means of first-principles molecular dynamics calculations. The face-centered cubic ZrB (space group Fm-3 m, No. 225) with lattice constant a = 4.900 angstrom and hexagonal ZrB2 (space group P6/mmm, No. 191) with a = 3.170 angstrom and c = 3.544 angstrom have been proved to be both mechanically and dynamically stable. The optimized lattice parameters for both ZrB and ZrB2 agree with both the experimental data and previous theoretical calculations. Basic elastic properties of ZrB compared with ZrB2 using the first-principles calculations are investigated. The bulk moduli 160.6 and 229.1 GPa, shear moduli 102.7 and 210.5 GPa, Young's moduli 253.9 and 483.5 GPa, and Poisson ratios 0.2365 and 0.1483, are obtained for ZrB and ZrB2, respectively. Density of state has been explored to discuss the difference of electronic structure between ZrB and ZrB2. The reasons of lower Young's moduli of ZrB compared with that of ZrB2 are discussed as well. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：814 / 819

页数：6

共 53 条

[1] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].