A new interatomic pair potential for the modeling of crystalline Li2SiO3

Publication date: 15 March 2017
Source:Materials & Design, Volume 118
Author(s): Sheng-Gui Ma, Yan-Hong Shen, Xiang-Gang Kong, Tao Gao, Xiao-Jun Chen, Cheng-Jian Xiao, Tie-Cheng Lu
We have developed an effective interatomic pair potential for crystalline Li2SiO3. The potential parameters are fitted by the optimized lattice parameters and calculated elastic constants. Based on constructed potential, the physical properties including mechanical properties, phonon dispersion curves, thermodynamic properties such as enthalpy, heat capacity and entropy are obtained by molecular statics (MS) simulation. The simulated results using the constructed potential compare well with the density functional theory (DFT) calculations and the experimental data. It indicates that the pair potentials we constructed in this paper are effective to model the structural, mechanical and thermodynamic properties of crystalline Li2SiO3.

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