Artículo
Fracchia, R.M.; Purton, J.A.; Allan, N.L.; Barron, T.H.K.; Barrera, G.D.; Blundy, J.D. "Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations" (1999) Proceedings of the 1998 8th Europhysical Conference on Defects in Insulating Materials, EURODIM 98. 151(1):197-202
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Abstract:
Two novel methods recently proposed by us for the calculation of the thermodynamic properties of solid solutions are compared. Results are presented for the mixing of MnO/MgO and CaO/MgO. It is crucial to sample many different configurations and allow explicitly for the effects of ionic relaxation. Our methods are readily generalized to high temperatures and high pressures.
Registro:
| Documento: | Artículo |
| Título: | Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations |
| Autor: | Fracchia, R.M.; Purton, J.A.; Allan, N.L.; Barron, T.H.K.; Barrera, G.D.; Blundy, J.D. |
| Ciudad: | Reading; Keele, UK |
| Filiación: | School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 ITS, United Kingdom CETSEI, Department of Geology, University of Bristol, Bristol BS8 1RJ, United Kingdom Universidad de Buenos Aires, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Analitica y Quimica Fisica, 1428 Buenos Aires, Argentina |
| Palabras clave: | Computer simulation; High pressure effects; High temperature effects; Lattice vibrations; Lime; Magnesia; Manganese compounds; Monte Carlo methods; Relaxation processes; Thermodynamic properties; Ionic relaxation; Manganese oxide; Solid solutions |
| Año: | 1999 |
| Volumen: | 151 |
| Número: | 1 |
| Página de inicio: | 197 |
| Página de fin: | 202 |
| DOI: | http://dx.doi.org/10.1080/10420159908245955 |
| Título revista: | Proceedings of the 1998 8th Europhysical Conference on Defects in Insulating Materials, EURODIM 98 |
| Título revista abreviado: | Radiat Eff Defects Solids |
| ISSN: | 10420150 |
| CODEN: | REDSE |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10420150_v151_n1_p197_Fracchia |
Referencias:
- Catlow, C.R.A., (1996) Computer Modelling in Inorganic Crystallography, , Academic Press, San Diego, London
- Heath, K.D., Mackrodt, W.C., Saunders, V.R., Causà, M., (1994) J. Mater. Chem., 4, p. 825
- Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., (1997) Phys. Rev. B, 56, p. 14380
- Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C., (1998) Comp. Phys. Comm., 109, p. 135
- Purton, J.A., Blundy, J.D., Taylor, M.B., Barrera, G.D., Allan, N.L., (1998) Chem. Commun., p. 627
- Purton, J.A., Barrera, G.D., Allan, N.L., Blundy, J.D., (1998) J. Phys. Chem., B102, p. 5202
- Clamp, M.E., Baker, P.G., Stirling, C.J., Brass, A., (1994) J. Comp. Chem., 15, p. 838
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- Raghavan, S., (1971), Ph.D. Thesis, Indian Institute of Science, Bangalore, India; Gripenberg, H., Seetharaman, S., Staffansson, L.I., (1978) Chem. Scr., 13, p. 162A4 -
Citas:
---------- APA ----------
Fracchia, R.M., Purton, J.A., Allan, N.L., Barron, T.H.K., Barrera, G.D. & Blundy, J.D. (1999) . Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations. Proceedings of the 1998 8th Europhysical Conference on Defects in Insulating Materials, EURODIM 98, 151(1), 197-202.http://dx.doi.org/10.1080/10420159908245955
---------- CHICAGO ----------
Fracchia, R.M., Purton, J.A., Allan, N.L., Barron, T.H.K., Barrera, G.D., Blundy, J.D. "Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations" . Proceedings of the 1998 8th Europhysical Conference on Defects in Insulating Materials, EURODIM 98 151, no. 1 (1999) : 197-202.http://dx.doi.org/10.1080/10420159908245955
---------- MLA ----------
Fracchia, R.M., Purton, J.A., Allan, N.L., Barron, T.H.K., Barrera, G.D., Blundy, J.D. "Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations" . Proceedings of the 1998 8th Europhysical Conference on Defects in Insulating Materials, EURODIM 98, vol. 151, no. 1, 1999, pp. 197-202.http://dx.doi.org/10.1080/10420159908245955
---------- VANCOUVER ----------
Fracchia, R.M., Purton, J.A., Allan, N.L., Barron, T.H.K., Barrera, G.D., Blundy, J.D. Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations. Radiat Eff Defects Solids. 1999;151(1):197-202.http://dx.doi.org/10.1080/10420159908245955
