Gammel: A program for the calculation of the pressure dependence of the elastic constants of ionic crystals
Program GAMMEL has been developed for the calculation of different elastic properties of ionic solids, in particular their pressure dependence. Sodium chloride, caesium chloride and the fluorite structures were studied; an analysis of central and non-central forces was allowed for, considering up to...
Guardado en:
| Autores principales: | , , |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00978485_v20_n4_p485_Soriano |
| Aporte de: |
| Sumario: | Program GAMMEL has been developed for the calculation of different elastic properties of ionic solids, in particular their pressure dependence. Sodium chloride, caesium chloride and the fluorite structures were studied; an analysis of central and non-central forces was allowed for, considering up to second-neighbour interactions using different potential forms and parametrizations. The program has a flexible structure and allows for a check with experimental elastic data and a cross-checking with an anharmonic property (thermal expansion in the limit of low temperatures). Copyright © 1996 Elsevier Science Ltd. |
|---|