First-principles Study on the Properties of Point Defects in Hcp-Dy

DOI

10.2991/aeece-15.2015.127How to use a DOI?

Keywords

First-principles, Point defects, Hexagonal phase dysprosium

Abstract

This Ab initio density functional theory calculations have been used to study the properties of point defects for hexagonal close-packed (hcp) Dysprosium (Dy), e.g., the formation energies of self-interstitial atoms (SIAs), mon-vacancy, interstitial H atoms and interstitial He atoms. The results indicate that most of the self-interstitial configurations are stable. The formation energy of an interstitial H atom is less than that of a substitutional H atom, and it is also found that the formation energy of an interstitial He atom is smaller than that of a substitutional He atom in hcp Dy, which agrees with those results from other hcp structure metals.

Copyright

© 2015, 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  - Kaimin Fan
AU  - Jing Tang
AU  - Qingqiang Sun
AU  - Shiyun Wu
AU  - Xuehang Wang
PY  - 2015/09
DA  - 2015/09
TI  - First-principles Study on the Properties of Point Defects in Hcp-Dy
BT  - Proceedings of the International Conference on Advances in Energy, Environment and Chemical Engineering
PB  - Atlantis Press
SP  - 642
EP  - 645
SN  - 2352-5401
UR  - https://doi.org/10.2991/aeece-15.2015.127
DO  - 10.2991/aeece-15.2015.127
ID  - Fan2015/09
ER  -