Interaction potential for InSb: a molecular dynamics study
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| Format: | Artículo científico |
| Langue: | en |
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Sociedade Brasileira de Física
2004
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| _version_ | 1876468651004002304 |
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| author | J. P. Rino |
| author_facet | J. P. Rino |
| contents | Interaction potential for InSb: a molecular dynamics study J. P. Rino P. S. Pizani S. C. Costa Física, Astronomía y Matemáticas Molecular dynamics simulation was used to study structural and dynamical properties of InSb. The effectivepotential takes into account two and three-body interactions, considering atomic-size effects and charge-charge,charge-dipole, and dipole-dipole interactions between 1000 particles, 500 In and 500 Sb, initially within a cubicbox of side L=32.397 °A. The effect of hydrostatic pressure and temperature on the structural properties likepair distribution function, coordination number, volume change and bond angle distribution and on dynamicalproperties like vibrational density of states, phonon anharmonicity, dynamic Debye-Waller factor, thermal expansioncoefficient and structural phase transformations are correctly described, in excellent agreement withthe experimental results. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434202 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2A Vol.34 |
| format | Artículo científico |
| id | redalyc_46434202 |
| institution | Redalyc |
| language | en |
| publishDate | 2004 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | Interaction potential for InSb: a molecular dynamics study J. P. Rino Física, Astronomía y Matemáticas Interaction potential for InSb: a molecular dynamics study J. P. Rino P. S. Pizani S. C. Costa Física, Astronomía y Matemáticas Molecular dynamics simulation was used to study structural and dynamical properties of InSb. The effectivepotential takes into account two and three-body interactions, considering atomic-size effects and charge-charge,charge-dipole, and dipole-dipole interactions between 1000 particles, 500 In and 500 Sb, initially within a cubicbox of side L=32.397 °A. The effect of hydrostatic pressure and temperature on the structural properties likepair distribution function, coordination number, volume change and bond angle distribution and on dynamicalproperties like vibrational density of states, phonon anharmonicity, dynamic Debye-Waller factor, thermal expansioncoefficient and structural phase transformations are correctly described, in excellent agreement withthe experimental results. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434202 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2A Vol.34 |
| title | Interaction potential for InSb: a molecular dynamics study |
| topic | Física, Astronomía y Matemáticas |
| url | https://www.redalyc.org/articulo.oa?id=46434202 |