A new interatomic pair potential for the modeling of crystalline Li2SiO3.
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| Title: | A new interatomic pair potential for the modeling of crystalline Li2SiO3. |
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| Authors: | Ma, Sheng-Gui1, Shen, Yan-Hong1,2, Kong, Xiang-Gang1, Gao, Tao1,3 gaotao@scu.edu.cn, Chen, Xiao-Jun4, Xiao, Cheng-Jian4, Lu, Tie-Cheng3 |
| Source: | Materials & Design. Mar2017, Vol. 118, p218-225. 8p. |
| Subjects: | Interatomic angles, Lithium compounds, Chemical potential, Elastic constants, Mechanical behavior of materials |
| Abstract: | We have developed an effective interatomic pair potential for crystalline Li 2 SiO 3 . 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 Li 2 SiO 3 . [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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