Effects of Alloying Elements M (M = Fe, Mo) on Phase Stability of Cr23C6 Carbides from First-principles

DOI

10.2991/icammce-17.2017.17How to use a DOI?

Keywords

Ni-based superalloys; First-principles calculations; Cr23C6 carbides; Phase stability

Abstract

The structural and electronic properties of (Cr, M)23C6 (M = Fe, Mo) with a full composition range of Cr/M ratio were carried out by first-principles calculations. The phase stability was investigated by calculating the reaction energy. Results reveal that Cr22FeC6, Cr21Fe2C6, Cr20Fe3C6, Cr21Mo2C6 and Cr20Mo3C6 are the stable phases. Alloying element Fe and Mo prefer to occupy the 4a and 8c sites of Cr23C6 carbides, respectively. Then the stabilized mechanism by alloying elements in Cr23C6 carbides was explored by employing the charge density difference. It provides the explanation that the high stability of Cr22FeC6 and Cr21Mo2C6 is mainly attributed to the strengthening of covalent bonds between the 8c and 32f sites.

Copyright

© 2017, 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  - Yijie Yi
AU  - Weiwei Xu
AU  - Fangfang Xia
AU  - Tieqiang Gang
AU  - Lijie Chen
PY  - 2017/04
DA  - 2017/04
TI  - Effects of Alloying Elements M (M = Fe, Mo) on Phase Stability of Cr23C6 Carbides from First-principles
BT  - Proceedings of the 2017 2nd International Conference on Advances in Materials, Mechatronics and Civil Engineering (ICAMMCE 2017)
PB  - Atlantis Press
SP  - 74
EP  - 80
SN  - 2352-5401
UR  - https://doi.org/10.2991/icammce-17.2017.17
DO  - 10.2991/icammce-17.2017.17
ID  - Yi2017/04
ER  -