Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1560765 | Computational Materials Science | 2014 | 6 Pages |
Abstract
The structural, electronic and elastic properties of TiCxN1âx, TiCxO1âx and TiOxN1âx alloys have been investigated by using the plane-wave pseudopotential method within the density function theory. The present lattice parameters and bulk modulus of TiCxN1âx alloys generally follow the Vegard's law. The elastic properties of TiCxN1âx alloys presented as a function of concentration reveal the anisotropy and ductility. The prediction of elastic properties for TiOxN1âx alloys has been presented due to the consistency between the calculated results and the experimental results for TiCxN1âx and TiCxO1âx alloys. The partial density of states (PDOS) and total density of states (DOS) for the binary and ternary compounds have been obtained, and the metallic behavior of these alloys has been confirmed by the analysis of DOS.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Jiusan Xiao, Bo Jiang, Kai Huang, Hongmin Zhu,