Structural Studies of Liquid Alkaline-earth Metals -A Molecular Dynamics Approach
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| Format: | Artículo científico |
| Language: | en |
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Sociedade Brasileira de Física
2010
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| author | J. K. Baria |
| author_facet | J. K. Baria |
| contents | Structural Studies of Liquid Alkaline-earth Metals -A Molecular Dynamics Approach J. K. Baria A. R. Janib Física, Astronomía y Matemáticas Binding energy Structure factor Molecular dynamics Pair distribution function In the present research article we have studied various properties like binding energy, the pair distribution function g(r), the structure factor S(q), specific heat at constant volume, and coordination number of alkaline-earth metals (Be, Mg, Ca, Sr, and Ba) near melting point temperature using molecular dynamics (MD) simulation technique with a pseudopotential proposed by us. Good agreement with the experiment is achieved for the binding energy, pair distribution function, and structure factor and these results compare favorably with the results obtained by other such calculations, showing the transferability of the pseudopotential used from solid to liquid environment in the case of alkaline-earth metals. 2010 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46415797014 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.2 Vol.40 |
| format | Artículo científico |
| id | redalyc_46415797014 |
| institution | Redalyc |
| language | en |
| publishDate | 2010 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | Structural Studies of Liquid Alkaline-earth Metals -A Molecular Dynamics Approach J. K. Baria Física, Astronomía y Matemáticas Binding energy Structure factor Molecular dynamics Pair distribution function Structural Studies of Liquid Alkaline-earth Metals -A Molecular Dynamics Approach J. K. Baria A. R. Janib Física, Astronomía y Matemáticas Binding energy Structure factor Molecular dynamics Pair distribution function In the present research article we have studied various properties like binding energy, the pair distribution function g(r), the structure factor S(q), specific heat at constant volume, and coordination number of alkaline-earth metals (Be, Mg, Ca, Sr, and Ba) near melting point temperature using molecular dynamics (MD) simulation technique with a pseudopotential proposed by us. Good agreement with the experiment is achieved for the binding energy, pair distribution function, and structure factor and these results compare favorably with the results obtained by other such calculations, showing the transferability of the pseudopotential used from solid to liquid environment in the case of alkaline-earth metals. 2010 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46415797014 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.2 Vol.40 |
| title | Structural Studies of Liquid Alkaline-earth Metals -A Molecular Dynamics Approach |
| topic | Física, Astronomía y Matemáticas Binding energy Structure factor Molecular dynamics Pair distribution function |
| url | https://www.redalyc.org/articulo.oa?id=46415797014 |