New potential super-incompressible phase of ReN$_{2}$

Details New potential super-incompressible phase of ReN$_{2}$ New potential super-incompressible phase of ReN$_{2}$

2009-06-04

arxiv.org/abs/0906.0915v1

Chemical Physics Letters 474,93 (2009)

Physics

Condensed Matter

Materials Science

15 pages, 3 figures, 1 Table

Scientific paper

10.1016/j.cplett.2009.04.033

The structural, elastic, and electronic properties of ReN$_{2}$ are investigated by first-principles calculations with density functional theory. The obtained orthorhombic $Pbcn$ structure is energetically the most stable structure at ambient pressure. ReN$_{2}$ is a metallic, superincompressible solid and presents a rather elastic anisotropy. The estimated Debye temperature and hardness are 735 K and 17.1 GPa, respectively. Its estimated hardness is comparative to that of Si$_{3}$N$_{4}$.

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