Open AccessDEPENDENCE OF THE AB INITIO VACANCY FORMATION ENERGY IN METAL ALUMINUM ON THE UNIT CELL SIZE
Author(s) -
Zhenye Zhu
Publication year - 1998
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.47.784
Subject(s) - vacancy defect , supercell , pseudopotential , materials science , ab initio , aluminium , metal , ab initio quantum chemistry methods , molecular physics , atomic physics , condensed matter physics , physics , molecule , quantum mechanics , thunderstorm , meteorology , metallurgy
The vacancy formation energy in metal Al have been computed by a first-principles pseudopotential method. The dependence of the calculated vacancy formation energy on the supercell size and k point sampling set have been studied in detail. Our results show that the atomic sites in the supercell should reach about 100 in order to have a convergent theoretical value for the vacancy formation energy in Al. The theoretical value using a supercell of 108 atomic sites is in excellent agreement with experimental data.