First-principles study of atom doping

The crystal structures of H, N, O and He atoms in Al metal are studied by using the first-principles calculation method based on the density functional theory. The site occupations of H, O, N and He atoms at the interstitials of the Al lattice are discussed by means of crystal structure and formatio...

Full description

Saved in:
Bibliographic Details
Published in:IOP conference series. Materials Science and Engineering 2018-07, Vol.394 (2), p.22003
Main Authors: Tang, Jue, Lu, Jiangren, Ji, Guoxun
Format: Article
Language:English
Subjects:
Aluminum
Charge density
Crystal lattices
Crystal structure
Crystals
Density functional theory
First principles
Free energy
Heat of formation
Interstitials
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The crystal structures of H, N, O and He atoms in Al metal are studied by using the first-principles calculation method based on the density functional theory. The site occupations of H, O, N and He atoms at the interstitials of the Al lattice are discussed by means of crystal structure and formation energy, and the electronic structures of Al are analyzed by density of states, charge density and charge population. The results show that H, O and N atoms are in the tetrahedral interstice, whereas He atom is more stable in the octahedral interstice of Al metal.
ISSN:1757-8981
1757-899X
1757-899X
DOI:10.1088/1757-899X/394/2/022003