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

@article{Li2010CrystalSA,
  title={Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study},
  author={Hui Li and Litong Zhang and Qingfeng Zeng and Junjie Wang and Laifei Cheng and Haitao Ren and Kang Guan},
  journal={Computational Materials Science},
  year={2010},
  volume={49},
  pages={814-819}
}
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 A and hexagonal ZrB2 (space group P6/mmm, No. 191) with a = 3.170 A and c = 3.544 A 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… Expand
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