Elastic properties of 5d transition-metal carbides: An ab initio study

L. Mex; A. Aguayo; G. Murrieta

doi:10.5488/CMP.18.33801

Elastic properties of 5d transition-metal carbides: An ab initio study

Materials Science 2015-10-26 v1

Authors: L. Mex , A. Aguayo , G. Murrieta

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Abstract

We have systematically studied the mechanical stability of group V transition metal carbides TMC $_2$ (TM = Hf, Ta, W, Re, Os, Ir, Pt, and Au) in the pyrite and fluorite phase, by calculating their elastic constants within the density functional theory scheme. It was found that all but ReC $_2$ and OsC $_2$ are stable in pyrite phase. On the other hand, all metal carbides studied were unstable in the fluorite phase.

Keywords

5d transition-metal carbides elastic properties mechanical stability density functional theory pyrite phase fluorite phase

Cite

@article{arxiv.1510.06917,
  title  = {Elastic properties of 5d transition-metal carbides: An ab initio study},
  author = {L. Mex and A. Aguayo and G. Murrieta},
  journal= {arXiv preprint arXiv:1510.06917},
  year   = {2015}
}

Comments

7 pages, 4 figures

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