Electronic and elastic properties of TixZr1-xN*

DOI

10.2991/mmebc-16.2016.268How to use a DOI?

Keywords

TixZr1-xN, crystal lattice parameter, elastic constants, elastic modulus, electronic structure

Abstract

The lattice parameter, elastic modulus, elastic constants and electronic structure of TixZr1-xN(x=0, 0.25, 0.5, 0.75, 1) were studied with first-principle pseudopotential plane-waves method. The lattice parameters of TixZr1-xN increase with Zr atoms increasing. Bulk modulus B, shear modulus G and Young's Modulus E express a monotonously decreasing with Zr concentration. For the shear modulus is proportional to the hardness, the hardness is supposed to be decreasing with Zr concentration. By analyzing the density of states, N p and Ti(Zr) d states hybridized strongly, which form the strong p-d covalent bonds, having positive impact on the hardness.

Copyright

© 2016, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Bin Wang
AU  - Zengbao Wang
AU  - Wei Song
PY  - 2016/06
DA  - 2016/06
TI  - Electronic and elastic properties of TixZr1-xN*
BT  - Proceedings of the 2016 6th International Conference on Machinery, Materials, Environment, Biotechnology and Computer
PB  - Atlantis Press
SP  - 1309
EP  - 1313
SN  - 2352-5401
UR  - https://doi.org/10.2991/mmebc-16.2016.268
DO  - 10.2991/mmebc-16.2016.268
ID  - Wang2016/06
ER  -