Structural, electronic and mechanical properties ofCrN: A first principles study

2015/02/10 by Ming Zhu, Zhu Ming, Ke-Hong Wang +1
Engineering · Materials Science · #Metal and Thin Film Mechanics #Boron and Carbon Nanomaterials Research #MXene and MAX Phase Materials

paper · doi:10.1142/s0217984915500098

Abstract

The structural stability, electronic, and mechanical properties of chromium nitride ( CrN ) have been investigated by first-principles calculations within the generalized gradient approximation (GGA). Six different crystal structures of CrN are considered, namely NaCl , CsCl , zinc blende, WC, wurtzite and NiAs . Among the considered structures, NiAs -type structure is energetically more stable than others. The electronic band structure and density of states calculations reveal that these materials exhibit metallic nature. The calculated elastic constants indicate these compounds are mechanically stable in all the considered sturctures. In addition, the related mechanical properties such as bulk modulus, Young's modulus, shear modulus and the Poisson's ratio are also computed.

Citations

• Dynamical Theory of Crystal Lattices

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