Artículo
Allan, N.L.; Barrera, G.D.; Fracchia, R.M.; Lavrentiev, M.Yu.; Taylor, M.B.; Todorov, I.T.; Purton, J.A. "Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics" (2001) Physical Review B - Condensed Matter and Materials Physics. 63(9)
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Abstract:
We show how a configurational lattice dynamics technique, in which the free energy of a number of configurations is determined directly by means of a fully dynamic structural minimization, can be used to calculate thermodynamic properties of solid solutions and phase diagrams. No assumptions are made as to the nature of the solution and both configurational and vibrational entropy contributions are determined directly. Only a small number of configurations are required. We illustrate the method using MnO/MgO, for which our results support the recent experiments of Wood, Hackler, and Dobson [Contrib. Mineral. Petrol. 115, 438 (1994)] who, in contrast to previous workers, suggest the formation of a complete solid solution at temperatures only above 1100 K. © 2001 The American Physical Society.
Registro:
| Documento: | Artículo |
| Título: | Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics |
| Autor: | Allan, N.L.; Barrera, G.D.; Fracchia, R.M.; Lavrentiev, M.Yu.; Taylor, M.B.; Todorov, I.T.; Purton, J.A. |
| Filiación: | School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom Departamento de Química, Universidad Nacional de la Patagonia SJB, Ciudad Universitaria, Comodoro Rivadavia, 9000, Argentina Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento de Química Inorgánica, Analítica y Química Física, Ciudad Universitaria, Pabellón 2, Buenos Aires, 1428, Argentina CLRC, Daresbury Laboratory, Warrington, Cheshire, WA4 4AD, United Kingdom |
| Palabras clave: | calcium; magnesium; article; dynamics; energy; entropy; phase transition; temperature; thermodynamics; vibration |
| Año: | 2001 |
| Volumen: | 63 |
| Número: | 9 |
| DOI: | http://dx.doi.org/10.1103/PhysRevB.63.094203 |
| Título revista: | Physical Review B - Condensed Matter and Materials Physics |
| Título revista abreviado: | Phys. Rev. B Condens. Matter Mater. Phys. |
| ISSN: | 10980121 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v63_n9_p_Allan |
Referencias:
- De Fontaine, D., (1994) Solid State Phys, 47, p. 33
- Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., (1997) Phys. Rev. B, 56 (14), p. 380
- Raghavan, S., (1977) Ph.D. Thesis, Indian Institute of Science, , Bangalore, India
- Gripenberg, H., Seetharaman, S., Staffansson, L.-I., (1978) Chem. Scr, 13, p. 162
- De Villiers, J.P.R., Buseck, P.R., Steyn, H.S., (1998) Miner. Mag, 62, p. 333
- Raghavan, S., Iyengar, G.N.K., Abraham, K.P., (1985) J. Chem. Thermodyn, 17, p. 585
- Wood, B.J., Hackler, R.T., Dobson, D.P., (1994) Contrib. Mineral. Petrol, 115, p. 438
- Heath, K.D., Mackrodt, W.C., Saunders, V.R., Causà, M., (1994) J. Mater. Chem, 4, p. 825
- Königstein, M., Corà, F., Catlow, C.R.A., (1998) J. Solid State Chem, 137, p. 261
- Lewis, G.V., Catlow, C.R.A., (1985) J. Phys. C: Solid State Phys, 18, p. 1149
- Purton, J.A., Blundy, J.D., Taylor, M.B., Barrera, G.D., Allan, N.L., (1998) Chem. Commun. (Cambridge), p. 627
- Allan, N.L., Barrera, G.D., Lavrentiev, M.Y., Todorov, I.T., Purton, J.A., (2001) J. Mater. Chem, 11, p. 63
- Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C., (1997) Faraday Discuss, 106, p. 377
- Thompson, J.B., (1967) Researches in Geochemistry, 2, p. 340. , P. H. Abelson (Wiley, New York
Citas:
---------- APA ----------
Allan, N.L., Barrera, G.D., Fracchia, R.M., Lavrentiev, M.Yu., Taylor, M.B., Todorov, I.T. & Purton, J.A. (2001) . Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics. Physical Review B - Condensed Matter and Materials Physics, 63(9).http://dx.doi.org/10.1103/PhysRevB.63.094203
---------- CHICAGO ----------
Allan, N.L., Barrera, G.D., Fracchia, R.M., Lavrentiev, M.Yu., Taylor, M.B., Todorov, I.T., et al. "Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics" . Physical Review B - Condensed Matter and Materials Physics 63, no. 9 (2001).http://dx.doi.org/10.1103/PhysRevB.63.094203
---------- MLA ----------
Allan, N.L., Barrera, G.D., Fracchia, R.M., Lavrentiev, M.Yu., Taylor, M.B., Todorov, I.T., et al. "Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics" . Physical Review B - Condensed Matter and Materials Physics, vol. 63, no. 9, 2001.http://dx.doi.org/10.1103/PhysRevB.63.094203
---------- VANCOUVER ----------
Allan, N.L., Barrera, G.D., Fracchia, R.M., Lavrentiev, M.Yu., Taylor, M.B., Todorov, I.T., et al. Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics. Phys. Rev. B Condens. Matter Mater. Phys. 2001;63(9).http://dx.doi.org/10.1103/PhysRevB.63.094203
