A new interatomic pair potential for the modeling of crystalline Li2SiO3
| Autor: | Tie-Cheng Lu, Sheng-Gui Ma, Xiaojun Chen, Xianggang Kong, Chengjian Xiao, Yan-Hong Shen, Tao Gao |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Phonon Mechanical Engineering Molecular statics Enthalpy Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Heat capacity 0104 chemical sciences Condensed Matter::Materials Science Lennard-Jones potential Mechanics of Materials lcsh:TA401-492 Physical chemistry lcsh:Materials of engineering and construction. Mechanics of materials General Materials Science Density functional theory 0210 nano-technology Pair potential |
| Zdroj: | Materials & Design, Vol 118, Iss, Pp 218-225 (2017) |
| ISSN: | 0264-1275 |
| Popis: | 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. Keywords: A. Li2SiO3, B. Molecular statics simulation, B. DFT, D. Pair potential, D. Thermodynamic |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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