Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study.

@article{Xie2016EffectsOC,
  title={Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study.},
  author={Congwei Xie and Artem R. Oganov and Duan Li and Tekalign Terfa Debela and Ning Liu and Dong Dong and Qingfeng Zeng},
  journal={Physical chemistry chemical physics : PCCP},
  year={2016},
  volume={18 17},
  pages={
          12299-306
        }
}
Interstitial carbides are able to maintain structural stability even with a high concentration of carbon vacancies. This feature provides them with tunable properties through the design of carbon vacancies, and thus making it important to reveal how carbon vacancies affect their properties. In the present study, using first-principles, we have calculated the properties of a number of stable and metastable zirconium carbides ZrC1-x (x = 0 and 1/n, n = 2-8) which were predicted by the… Expand
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