Stable Properties of NbAl3 under High Pressure: Theoretical Predictions and First-Principles Calculations

DOI

10.2991/icmse-16.2016.36How to use a DOI?

Keywords

Theoretical prediction, High pressure, NbAl3, Stability.

Abstract

Nb-Al alloy compounds are expected to be high temperature structural materials. However, the low toughness and poor oxidation resistance are the main obstacles to hinder Nb-Al intermetallics from applications. In this paper, a new monoclinic phase of NbAl3 was proposed by particle swarm optimization. Structural and mechanical properties of monoclinic phase were investigated using the first-principles method. The calculated enthalpies suggested that the known tetragonal structure was more stable than monoclinic structure from 0 to 200 GPa, but the ductility of monoclinic phase was better than that of tetragonal phase.

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  - Zhen Jiao
AU  - Qi-Jun Liu
AU  - Fu-Sheng Liu
AU  - Zheng-Tang Liu
PY  - 2016/12
DA  - 2016/12
TI  - Stable Properties of NbAl3 under High Pressure: Theoretical Predictions and First-Principles Calculations
BT  - Proceedings of the 4th 2016 International Conference on Material Science and Engineering (ICMSE 2016)
PB  - Atlantis Press
SP  - 215
EP  - 219
SN  - 2352-5401
UR  - https://doi.org/10.2991/icmse-16.2016.36
DO  - 10.2991/icmse-16.2016.36
ID  - Jiao2016/12
ER  -