Elastic Constants and Properties of B2-type FeAl and Fe–Cr–Al Alloys from First-Principles Calculations

DOI

10.2991/ame-16.2016.63How to use a DOI?

Keywords

FeAl Intermetallic Compounds, Density Functional Theory, Strain-Stress Method, Elastic Constants.

Abstract

The elastic constants (cij) and elastic properties of B2-phase FeAl intermetallic compounds and Fe–Cr–Al ternary alloys are studied by performing first-principles density functional theory calculations. The stable structures of Fe–Cr–Al and the elastic constants of FeAl and Fe–Cr–Al are predicted within the local density approximation (LDA) and PBE formulations of the generalized gradient approximation (GGA). It is found that more precise calculations of the cij values of Fe–Cr–Al can be performed using the GGA-PBE method by comparing with experimental results. The predicted cij values of Fe–Cr–Al will help in predicting the elastic properties of Fe–Cr–Al. The electronic structures of FeAl and Fe–Cr–Al are analyzed to determine the micro mechanism of the two compounds.

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  - Y. Chen
AU  - Z.J. Yao
AU  - P.Z. Zhang
AU  - X.X. Luo
AU  - Z.L. Zhang
AU  - P.D. Han
PY  - 2016/06
DA  - 2016/06
TI  - Elastic Constants and Properties of B2-type FeAl and Fe–Cr–Al Alloys from First-Principles Calculations
BT  - Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016)
PB  - Atlantis Press
SP  - 380
EP  - 386
SN  - 2352-5401
UR  - https://doi.org/10.2991/ame-16.2016.63
DO  - 10.2991/ame-16.2016.63
ID  - Chen2016/06
ER  -