Artículo
Soriano, M.R.; Bruno, J.A.O.; Batana, A. "Gammel: A program for the calculation of the pressure dependence of the elastic constants of ionic crystals" (1996) Computers and Chemistry. 20(4):485-487
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Abstract:
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.
Registro:
| Documento: | Artículo |
| Título: | Gammel: A program for the calculation of the pressure dependence of the elastic constants of ionic crystals |
| Autor: | Soriano, M.R.; Bruno, J.A.O.; Batana, A. |
| Filiación: | Grupo de Quim. Teórica, Depto. Quim. Inorg., Analitica Q., Universidad de Buenos Aires, Buenos Aires, Argentina Depto. Quim. Inorg., Analitica Q., Fac. de Cie. Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina |
| Año: | 1996 |
| Volumen: | 20 |
| Número: | 4 |
| Página de inicio: | 485 |
| Página de fin: | 487 |
| DOI: | http://dx.doi.org/10.1016/0097-8485(95)00090-9 |
| Título revista: | Computers and Chemistry |
| Título revista abreviado: | Comput. Chem. |
| ISSN: | 00978485 |
| CODEN: | COCHD |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v20_n4_p485_Soriano |
Referencias:
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- Soriano, M.R., Batana, A., An. Asoc. Quím. Arg., , in press
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Citas:
---------- APA ----------
Soriano, M.R., Bruno, J.A.O. & Batana, A. (1996) . Gammel: A program for the calculation of the pressure dependence of the elastic constants of ionic crystals. Computers and Chemistry, 20(4), 485-487.http://dx.doi.org/10.1016/0097-8485(95)00090-9
---------- CHICAGO ----------
Soriano, M.R., Bruno, J.A.O., Batana, A. "Gammel: A program for the calculation of the pressure dependence of the elastic constants of ionic crystals" . Computers and Chemistry 20, no. 4 (1996) : 485-487.http://dx.doi.org/10.1016/0097-8485(95)00090-9
---------- MLA ----------
Soriano, M.R., Bruno, J.A.O., Batana, A. "Gammel: A program for the calculation of the pressure dependence of the elastic constants of ionic crystals" . Computers and Chemistry, vol. 20, no. 4, 1996, pp. 485-487.http://dx.doi.org/10.1016/0097-8485(95)00090-9
---------- VANCOUVER ----------
Soriano, M.R., Bruno, J.A.O., Batana, A. Gammel: A program for the calculation of the pressure dependence of the elastic constants of ionic crystals. Comput. Chem. 1996;20(4):485-487.http://dx.doi.org/10.1016/0097-8485(95)00090-9
