First-Principles Study on Electronic Structures of Rich-Ni Al-based Quasicrystals Cluster

DOI

10.2991/icmse-16.2016.75How to use a DOI?

Keywords

Quasicrystals, Cluster Model, First-Principles Calculation, Surface Energy

Abstract

The geometrical structure, electronic properties, surface energy and formation enthalpy of Ni-rich Al-based quasicrystals cluster models have been studied with the generalized gradient approximation (GGA) based on the density functional theory (DFT). Based on the first-principles calculation method, the ground state structures of 5f and 10f clusters are changed obviously due to atomic position space occupy around cluster center and their symmetry. The results from calculation demonstrate that the 10f model has smaller energy gap.

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  - Yuan-Zhuo Zhang
AU  - Shu-Peng Song
AU  - He-Rong Zhou
AU  - Tian Wan
AU  - Pei-Yi Li
AU  - Run Wu
PY  - 2016/12
DA  - 2016/12
TI  - First-Principles Study on Electronic Structures of Rich-Ni Al-based Quasicrystals Cluster
BT  - Proceedings of the 4th 2016 International Conference on Material Science and Engineering (ICMSE 2016)
PB  - Atlantis Press
SP  - 452
EP  - 457
SN  - 2352-5401
UR  - https://doi.org/10.2991/icmse-16.2016.75
DO  - 10.2991/icmse-16.2016.75
ID  - Zhang2016/12
ER  -