Um potencial de interação para o estudo de materiais e simulações por dinâmica molecular
The Vashishta-Rahman effective interaction potential, based on the Pauling's concept of "ionic radii", has been successfully employed to investigate structural and dynamical properties of different classes of material. By celebrating Pauling's birth centenary, we review the building up of the Vashishta-Rahman potential and we present molecular-dynamics simulation results for structure and dynamics of superionic materials, chalcogenide glasses and metallic oxides.
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| Main Authors: | , |
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| Format: | Digital revista |
| Language: | Portuguese |
| Published: |
Sociedade Brasileira de Química
2001
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422001000600022 |
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| Summary: | The Vashishta-Rahman effective interaction potential, based on the Pauling's concept of "ionic radii", has been successfully employed to investigate structural and dynamical properties of different classes of material. By celebrating Pauling's birth centenary, we review the building up of the Vashishta-Rahman potential and we present molecular-dynamics simulation results for structure and dynamics of superionic materials, chalcogenide glasses and metallic oxides. |
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