Artículo
Barrera, G.D.; De Tendler, R.H.; Isoardi, E.P. "Structure and energetics of Cu-Au alloys" (2000) The Workshop on Thermodynamic and Structural Properties of Alloy Materials. 8(3):389-401
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Abstract:
The structures and energetics of Cu-Au alloys over a wide range of temperatures are studied using a combination of quasi-harmonic (QH) lattice dynamics and Monte Carlo (MC) simulations at constant temperature and constant pressure. The many-body potential used is fitted to room-temperature experimental data taking vibrational contributions into account. Transitions to the disordered phases are studied using MC simulations in which not only anisotropic deformation of the unit cell and atomic movements are allowed, but also exchange of atoms of different type is explicitly considered. Our calculations reproduce all characteristic features of the order-disorder transitions, including the characteristic peaks in the plots of heat capacity as a function of temperature.
Registro:
| Documento: | Artículo |
| Título: | Structure and energetics of Cu-Au alloys |
| Autor: | Barrera, G.D.; De Tendler, R.H.; Isoardi, E.P. |
| Ciudad: | Bristol, United Kingdom; Oranjestad, Aruba |
| Filiación: | Departamento de Química, Facultad de Ciencias Naturales, Ciudad Universitaria, (9000) Comodoro Rivadavia, Argentina Inst. Univ. de Estudios Nucleares, Centro Atómico Ezeiza, Comn. Nac. de Ener. Atómica, Avda. del Libertador 8250, (1429) Buenos Aires, Argentina Depto. Quim. Inorg., Analitica Q., Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, (1428) Buenos Aires, Argentina |
| Palabras clave: | Atoms; Computer simulation; Molecular structure; Molecular vibrations; Monte Carlo methods; Order disorder transitions; Pressure; Specific heat; Stability; Temperature; Disordered phases; Many body potential; Quasi harmonic lattice dynamics; Copper alloys |
| Año: | 2000 |
| Volumen: | 8 |
| Número: | 3 |
| Página de inicio: | 389 |
| Página de fin: | 401 |
| DOI: | http://dx.doi.org/10.1088/0965-0393/8/3/317 |
| Título revista: | The Workshop on Thermodynamic and Structural Properties of Alloy Materials |
| Título revista abreviado: | Modell Simul Mater Sci Eng |
| ISSN: | 09650393 |
| CODEN: | MSMEE |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09650393_v8_n3_p389_Barrera |
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Citas:
---------- APA ----------
Barrera, G.D., De Tendler, R.H. & Isoardi, E.P. (2000) . Structure and energetics of Cu-Au alloys. The Workshop on Thermodynamic and Structural Properties of Alloy Materials, 8(3), 389-401.http://dx.doi.org/10.1088/0965-0393/8/3/317
---------- CHICAGO ----------
Barrera, G.D., De Tendler, R.H., Isoardi, E.P. "Structure and energetics of Cu-Au alloys" . The Workshop on Thermodynamic and Structural Properties of Alloy Materials 8, no. 3 (2000) : 389-401.http://dx.doi.org/10.1088/0965-0393/8/3/317
---------- MLA ----------
Barrera, G.D., De Tendler, R.H., Isoardi, E.P. "Structure and energetics of Cu-Au alloys" . The Workshop on Thermodynamic and Structural Properties of Alloy Materials, vol. 8, no. 3, 2000, pp. 389-401.http://dx.doi.org/10.1088/0965-0393/8/3/317
---------- VANCOUVER ----------
Barrera, G.D., De Tendler, R.H., Isoardi, E.P. Structure and energetics of Cu-Au alloys. Modell Simul Mater Sci Eng. 2000;8(3):389-401.http://dx.doi.org/10.1088/0965-0393/8/3/317
