Open AccessMolecular-dynamics simulation of the structure and elastic constants of barium titanium
Author(s) -
Yuxiang Chen,
Guofeng Xie,
Ying Ma,
Zhou Yi-Chun
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.58.4085
Subject(s) - interatomic potential , molecular dynamics , barium , materials science , titanium , lattice constant , tetragonal crystal system , pair potential , force constant , lattice (music) , thermodynamics , diffraction , chemical physics , physics , molecule , phase (matter) , computational chemistry , chemistry , quantum mechanics , metallurgy , acoustics
An effective interatomic potential is crucial for molecular dynamics simulations. A more effective potential is proposed. One of the characteristics of this potential is the introduction of the parameter reff to calculate the electrostatic interactions among atoms. The pair-correlation functions and X-ray diffraction patterns of cubic and tetragonal Barium Titanium are derived from molecular-dynamics simulations with the use of the new potential function. Lattice constants and elastic constants are also calculated. The calculated results agree well with the experimental data, which suggests that this potential is promising in describing the thermodynamic or mechanic properties of Barium Titanium.