Open AccessLong-range Finnis-Sinclair potential for molecular dynamics simulation of α-Al2O3
Author(s) -
Zhigang Hu,
Liu Yi-Hu,
Ying-Qing Wu,
Tong Shen,
Wang Zhao-Ke
Publication year - 2009
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.58.7838
Subject(s) - molecular dynamics , lattice constant , potential energy , oxide , metal , pair potential , materials science , embedded atom model , interatomic potential , range (aeronautics) , lattice (music) , thermodynamics , physics , atomic physics , quantum mechanics , diffraction , acoustics , metallurgy , composite material
The molecular dynamics MD simulation of metal-metal oxide interface requires a uniform potential to simultaneously describe metal and metal oxide. Accordingly, we obtained a set of long-range Finnis-Sinclair F-S potential parameters of α-Al2O3. All of the parameters were fitted to the targets, i.e. the experimental lattice energy, lattice constants, and elastic constants of α-Al2O3. Meanwhile, we compared our results with those reported by EAM, Glue and modified Matsui m-Matsui potentials and found that our rcsults are equivalent or better. After that, MD simulation of α-Al2O3 at 300 K with our long-range F-S potential was performed and the pair correlation functions, coordination numbers were calculated. The good agreement between calculation results and experiments validated the feasibility of this set of F-S potential parameters to the description of α-Al2O3 system.