Artículo
Barrera, G.D.; De Tendler, R.H. "Simulation of metals and alloys using quasi-harmonic lattice dynamics" (1997) Computer Physics Communications. 105(2-3):159-168
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Abstract:
This work describes the implementation of a new program, EAMLD, that allows the calculation of static and vibrational contributions to the free energy of metals and alloys using lattice dynamics (LD) within the quasi-harmonic (QH) approximation. Many-body interactions are taken into account by using potentials of the Embedded Atom Method (EAM) form. The free energy is calculated as a function of both the macroscopic and internal degrees of freedom, allowing the study of complex crystals and crystal surfaces and imperfections. Examples include the temperature dependence of the elastic coefficients of Au, the surface energies of Cu and the thermal expansion of Cu3Au. © 1997 Elsevier Science B.V.
Registro:
| Documento: | Artículo |
| Título: | Simulation of metals and alloys using quasi-harmonic lattice dynamics |
| Autor: | Barrera, G.D.; De Tendler, R.H. |
| Filiación: | School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom Inst. de Ensenanza Sup. de Ezeiza, Centro Atómico Ezeiza, Comn. Natl. de Ener. Atómica, Avda. del Libertador 8250, 1429 Buenos Aires, Argentina Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, 1428 Buenos Aires, Argentina |
| Palabras clave: | Elastic constants; Free energy; Lattice dynamics; Simulations; Surface; Thermal expansion; Alloys; Approximation theory; Computer software; Crystal lattices; Degrees of freedom (mechanics); Electronic density of states; Free energy; Harmonic analysis; Metals; Molecular dynamics; Thermal expansion; Embedded atom method; Quasi harmonic lattice dynamics; Surface energy; Computer simulation |
| Año: | 1997 |
| Volumen: | 105 |
| Número: | 2-3 |
| Página de inicio: | 159 |
| Página de fin: | 168 |
| Título revista: | Computer Physics Communications |
| Título revista abreviado: | Comput Phys Commun |
| ISSN: | 00104655 |
| CODEN: | CPHCB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v105_n2-3_p159_Barrera |
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Citas:
---------- APA ----------
Barrera, G.D. & De Tendler, R.H. (1997) . Simulation of metals and alloys using quasi-harmonic lattice dynamics. Computer Physics Communications, 105(2-3), 159-168.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v105_n2-3_p159_Barrera [ ]
---------- CHICAGO ----------
Barrera, G.D., De Tendler, R.H. "Simulation of metals and alloys using quasi-harmonic lattice dynamics" . Computer Physics Communications 105, no. 2-3 (1997) : 159-168.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v105_n2-3_p159_Barrera [ ]
---------- MLA ----------
Barrera, G.D., De Tendler, R.H. "Simulation of metals and alloys using quasi-harmonic lattice dynamics" . Computer Physics Communications, vol. 105, no. 2-3, 1997, pp. 159-168.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v105_n2-3_p159_Barrera [ ]
---------- VANCOUVER ----------
Barrera, G.D., De Tendler, R.H. Simulation of metals and alloys using quasi-harmonic lattice dynamics. Comput Phys Commun. 1997;105(2-3):159-168.Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v105_n2-3_p159_Barrera [ ]
