Mechanical properties and electronic structure of anti-ReO3 structured cubic nitrides, M3N, of d block transition metals M: An ab initio study

作者：Zhou Xiuquan; Gall Daniel; Khare Sanjay V^*

来源：Journal of Alloys and Compounds, 2014, 595: 80-86.

DOI：10.1016/j.jallcom.2014.01.116

• Ab initio calculations
• Elastic constants
• Anti rhenium trioxide structure
• Transition metal nitrides
• Hardness

We report a systematic study of the anti-ReO3 structured transition metal nitrides, M3N, using ab initio density functional theory computations in the local density approximation. Here M denotes all the 3d, 4d and 5d transition metals. Our calculations indicate that all M3N compounds except V3N of group 5 and Zn3N and Hg3N of group 12 are mechanically stable. For the stable M3N compounds, we report a database of predictions for their lattice constants, electronic properties and mechanical properties including bulk modulus, Young%26apos;s modulus, shear modulus, ductility, hardness and Debye temperature. It is found that most M3N compounds exhibit ductility with Vickers hardness between 0.4 GPa and 11.2 GPa. Our computed lattice constant for Cu3N, the only M3N compound where experiments exist, agrees well with the experimentally reported values. We report ratios of the melting points of all M3N compounds to that of Cu3N. The local density of states for all M3N compounds are obtained, and electronic band gaps are observed only for M of group 11 (Cu, Ag and Au) while the remaining M3N compounds are metallic without band gaps. Valence electron density along with the hybridization of the metal d and nitrogen 2p orbitals play an important role in determining the stability and hardness of different compounds. Our high-throughput databases for the cubic anti-ReO3 structured transition metal nitrides should motivate future experimental work and shorten the time to their discovery.

• 出版日期2014-5-15