Stable Properties of NbAl3 under High Pressure: Theoretical Predictions and First-Principles Calculations
Authors
Zhen Jiao, Qi-Jun Liu, Fu-Sheng Liu, Zheng-Tang Liu
Corresponding Author
Zhen Jiao
Available Online December 2016.
- 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/).
Cite this article
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 -