Crystal structures and elastic properties of superhard<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ir</mml:mi><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ir</mml:mi><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>from first principles

Wu, Zhijian; Zhao, Er-jun; Xiang, Hongping; Hao, Xianfeng; Liu, Xiaojuan; Meng, Jian

doi:10.1103/physrevb.76.054115

Public

Crystal structures and elastic properties of superhardIrN2andIrN3from first principles

Published in Physical Review B • Aug 14, 2007

Authors:

Zhijian Wu

Er-jun Zhao

Hongping Xiang

Abstract

First principles calculations were performed to investigate the structural, elastic, and electronic properties of $\mathrm{Ir}{\mathrm{N}}_{2}$ for various space groups: cubic $Fm\text{\ensuremath{-}}3m$ and $Pa\text{\ensuremath{-}}3$, hexagonal $P{3}_{2}21$, tetragonal $P{4}_{2}∕mnm$, orthorhombic ...

Subject

Monoclinic crystal system

Crystallography

Orthorhombic crystal system

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