First-Principles Study on Electronic Structures of Rich-Ni Al-based Quasicrystals Cluster
Authors
Yuan-Zhuo Zhang, Shu-Peng Song, He-Rong Zhou, Tian Wan, Pei-Yi Li, Run Wu
Corresponding Author
Yuan-Zhuo Zhang
Available Online December 2016.
- 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/).
Cite this article
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 -