Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics
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 mad...
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| Otros Autores: | , , , , , |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
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2001
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| 003 | AR-BaUEN | ||
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| 008 | 190411s2001 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0034897042 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Allan, N.L. | |
| 245 | 1 | 0 | |a Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics |
| 260 | |c 2001 | ||
| 506 | |2 openaire |e Política editorial | ||
| 504 | |a De Fontaine, D., (1994) Solid State Phys, 47, p. 33 | ||
| 504 | |a Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., (1997) Phys. Rev. B, 56 (14), p. 380 | ||
| 504 | |a Raghavan, S., (1977) Ph.D. Thesis, Indian Institute of Science, , Bangalore, India | ||
| 504 | |a Gripenberg, H., Seetharaman, S., Staffansson, L.-I., (1978) Chem. Scr, 13, p. 162 | ||
| 504 | |a De Villiers, J.P.R., Buseck, P.R., Steyn, H.S., (1998) Miner. Mag, 62, p. 333 | ||
| 504 | |a Raghavan, S., Iyengar, G.N.K., Abraham, K.P., (1985) J. Chem. Thermodyn, 17, p. 585 | ||
| 504 | |a Wood, B.J., Hackler, R.T., Dobson, D.P., (1994) Contrib. Mineral. Petrol, 115, p. 438 | ||
| 504 | |a Heath, K.D., Mackrodt, W.C., Saunders, V.R., Causà, M., (1994) J. Mater. Chem, 4, p. 825 | ||
| 504 | |a Königstein, M., Corà, F., Catlow, C.R.A., (1998) J. Solid State Chem, 137, p. 261 | ||
| 504 | |a Lewis, G.V., Catlow, C.R.A., (1985) J. Phys. C: Solid State Phys, 18, p. 1149 | ||
| 504 | |a Purton, J.A., Blundy, J.D., Taylor, M.B., Barrera, G.D., Allan, N.L., (1998) Chem. Commun. (Cambridge), p. 627 | ||
| 504 | |a Allan, N.L., Barrera, G.D., Lavrentiev, M.Y., Todorov, I.T., Purton, J.A., (2001) J. Mater. Chem, 11, p. 63 | ||
| 504 | |a Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C., (1997) Faraday Discuss, 106, p. 377 | ||
| 504 | |a Thompson, J.B., (1967) Researches in Geochemistry, 2, p. 340. , P. H. Abelson (Wiley, New York | ||
| 520 | 3 | |a 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. |l eng | |
| 593 | |a School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom | ||
| 593 | |a Departamento de Química, Universidad Nacional de la Patagonia SJB, Ciudad Universitaria, Comodoro Rivadavia, 9000, Argentina | ||
| 593 | |a 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 | ||
| 593 | |a CLRC, Daresbury Laboratory, Warrington, Cheshire, WA4 4AD, United Kingdom | ||
| 690 | 1 | 0 | |a CALCIUM |
| 690 | 1 | 0 | |a MAGNESIUM |
| 690 | 1 | 0 | |a ARTICLE |
| 690 | 1 | 0 | |a DYNAMICS |
| 690 | 1 | 0 | |a ENERGY |
| 690 | 1 | 0 | |a ENTROPY |
| 690 | 1 | 0 | |a PHASE TRANSITION |
| 690 | 1 | 0 | |a TEMPERATURE |
| 690 | 1 | 0 | |a THERMODYNAMICS |
| 690 | 1 | 0 | |a VIBRATION |
| 700 | 1 | |a Barrera, G.D. | |
| 700 | 1 | |a Fracchia, R.M. | |
| 700 | 1 | |a Lavrentiev, M.Yu. | |
| 700 | 1 | |a Taylor, M.B. | |
| 700 | 1 | |a Todorov, I.T. | |
| 700 | 1 | |a Purton, J.A. | |
| 773 | 0 | |d 2001 |g v. 63 |k n. 9 |p Phys. Rev. B Condens. Matter Mater. Phys. |x 10980121 |t Physical Review B - Condensed Matter and Materials Physics | |
| 856 | 4 | 1 | |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-0034897042&doi=10.1103%2fPhysRevB.63.094203&partnerID=40&md5=cdfaa55c1b5d49c437a9f7e2943dcc06 |y Registro en Scopus |
| 856 | 4 | 0 | |u https://doi.org/10.1103/PhysRevB.63.094203 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_10980121_v63_n9_p_Allan |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v63_n9_p_Allan |y Registro en la Biblioteca Digital |
| 961 | |a paper_10980121_v63_n9_p_Allan |b paper |c PE | ||
| 962 | |a info:eu-repo/semantics/article |a info:ar-repo/semantics/artículo |b info:eu-repo/semantics/publishedVersion | ||
| 963 | |a VARI | ||
| 999 | |c 62931 | ||