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AbstractAbstract
[en] Highlights: • An effective interatomic pair potential for crystalline Li2SiO3 have been developed. • Simulated results using the constructed potential compare well with the DFT calculations and the experimental data. • The properties of mechanical and the thermodynamic, and Raman and Infrared active modes are calculated. 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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Source
S0264127517300606; Available from http://dx.doi.org/10.1016/j.matdes.2017.01.043; Copyright (c) 2017 Elsevier Ltd. All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Materials and Design; ISSN 0264-1275;
; v. 118; p. 218-225

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