Effects of Alloying Elements M (M = Fe, Mo) on Phase Stability of Cr23C6 Carbides from First-principles
- 10.2991/icammce-17.2017.17How to use a DOI?
- Ni-based superalloys; First-principles calculations; Cr23C6 carbides; Phase stability
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.
- © 2017, the Authors. Published by Atlantis Press.
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- 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 - 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 -