Article ID Journal Published Year Pages File Type
1809983 Physica B: Condensed Matter 2013 5 Pages PDF
Abstract

We present a detailed theoretical study for the structural and electronic properties of the new synthesized hard material Ta2N3 under pressure ranging from 0 GPa to 100 GPa using the plane-wave pseudopotential density functional theory by CASTEP code in this paper. The results at zero pressure are in good agreement with the available theoretical and experimental values. We find that the Ta2N3 will undergo phase transition from tetragonal to orthorhombic phase at a pressure of 10.6 GPa. There are strong covalent bonds between N and Ta atoms in Ta2N3, and the high pressure will reduce the hybridization energy.

Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
Authors
, ,