TY - JOUR
T1 - Crystal structure and elastic properties of ZrB compared with ZrB 2
T2 - A first-principles study
AU - Li, Hui
AU - Zhang, Litong
AU - Zeng, Qingfeng
AU - Wang, Junjie
AU - Cheng, Laifei
AU - Ren, Haitao
AU - Guan, Kang
PY - 2010/10
Y1 - 2010/10
N2 - 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 and hexagonal ZrB2 (space group P6/mmm, No. 191) with a = 3.170 and c = 3.544 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.
AB - 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 and hexagonal ZrB2 (space group P6/mmm, No. 191) with a = 3.170 and c = 3.544 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.
KW - Elastic properties
KW - First-principles molecular dynamics
KW - Structure prediction
KW - ZrB
KW - ZrB
UR - http://www.scopus.com/inward/record.url?scp=77955511342&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2010.06.027
DO - 10.1016/j.commatsci.2010.06.027
M3 - 文章
AN - SCOPUS:77955511342
SN - 0927-0256
VL - 49
SP - 814
EP - 819
JO - Computational Materials Science
JF - Computational Materials Science
IS - 4
ER -