Artículo
Marquez, F.M.; Cienfuegos, C.; Pongsai, B.K.; Lavrentiev, M.Y.; Allan, N.L.; Purton, J.A.; Barrera, G.D. "Semigrand-canonical ensemble simulations of the phase diagrams of alloys" (2003) Modelling and Simulation in Materials Science and Engineering. 11(2):115-126
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Abstract:
We show how Monte Carlo simulations with the explicit interchange of atoms and the use of the semigrand-canonical ensemble, can be used to calculate phase diagrams for alloys. We illustrate our approach with the system Pd/Rh using the embedded atom method with potential parameters derived from ab initio density functional calculations. Our techniques take full account of local structural distortion, clustering and thermal effects.
Registro:
| Documento: | Artículo |
| Título: | Semigrand-canonical ensemble simulations of the phase diagrams of alloys |
| Autor: | Marquez, F.M.; Cienfuegos, C.; Pongsai, B.K.; Lavrentiev, M.Y.; Allan, N.L.; Purton, J.A.; Barrera, G.D. |
| Filiación: | Departamento de Química, Univ. Nacional de la Patagonia SJB, Ciudad Universitaria, (9005) Comodor Rivadavia, Argentina DQIAQF, Facultad Ciencias Exactas Naturales, Universidad de Buenos Aires, Pab. 2, Ciudad Universitaria, (1428) Buenos Aires, Argentina School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom CLRC, Daresbury Laboratory, Warrington, Cheshire WA4 4AD, United Kingdom Institute of Inorganic Chemistry, 630090 Novosibirsk, Russian Federation |
| Palabras clave: | Computer simulation; Crystal atomic structure; Hamiltonians; Monte Carlo methods; Palladium; Phase diagrams; Probability density function; Rhodium; Thermal effects; Ab initio density functional calculations; Cluster variation methods; Embedded atom method; Semigrand-canonical ensemble simulation; Structural distortion; Alloys |
| Año: | 2003 |
| Volumen: | 11 |
| Número: | 2 |
| Página de inicio: | 115 |
| Página de fin: | 126 |
| DOI: | http://dx.doi.org/10.1088/0965-0393/11/2/301 |
| Título revista: | Modelling and Simulation in Materials Science and Engineering |
| Título revista abreviado: | Modell Simul Mater Sci Eng |
| ISSN: | 09650393 |
| CODEN: | MSMEE |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09650393_v11_n2_p115_Marquez |
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Citas:
---------- APA ----------
Marquez, F.M., Cienfuegos, C., Pongsai, B.K., Lavrentiev, M.Y., Allan, N.L., Purton, J.A. & Barrera, G.D. (2003) . Semigrand-canonical ensemble simulations of the phase diagrams of alloys. Modelling and Simulation in Materials Science and Engineering, 11(2), 115-126.http://dx.doi.org/10.1088/0965-0393/11/2/301
---------- CHICAGO ----------
Marquez, F.M., Cienfuegos, C., Pongsai, B.K., Lavrentiev, M.Y., Allan, N.L., Purton, J.A., et al. "Semigrand-canonical ensemble simulations of the phase diagrams of alloys" . Modelling and Simulation in Materials Science and Engineering 11, no. 2 (2003) : 115-126.http://dx.doi.org/10.1088/0965-0393/11/2/301
---------- MLA ----------
Marquez, F.M., Cienfuegos, C., Pongsai, B.K., Lavrentiev, M.Y., Allan, N.L., Purton, J.A., et al. "Semigrand-canonical ensemble simulations of the phase diagrams of alloys" . Modelling and Simulation in Materials Science and Engineering, vol. 11, no. 2, 2003, pp. 115-126.http://dx.doi.org/10.1088/0965-0393/11/2/301
---------- VANCOUVER ----------
Marquez, F.M., Cienfuegos, C., Pongsai, B.K., Lavrentiev, M.Y., Allan, N.L., Purton, J.A., et al. Semigrand-canonical ensemble simulations of the phase diagrams of alloys. Modell Simul Mater Sci Eng. 2003;11(2):115-126.http://dx.doi.org/10.1088/0965-0393/11/2/301
