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Abstract:

In spite of the great amount of work on the lattice dynamics of perfect crystals, a simple model that correlates a widespread of properties for a wide variety of metals is not at present available. Here, we propose a model that considers two- and three-body uncoupled interactions to calculate both harmonic and anharmonic properties of body centred cubic metals. For this purpose we present programs both to calculate the dispersion curves, mode Grüneisen parameters, specific heat, Grüneisen function and second- and third-order elastic constants, and to analyse the microscopic information this model gives, including for example the frequency spectrum of normal modes and the distribution of mode Grüneisen gammas. The procedure is illustrated by applying it to potassium. © 1995.

Registro:

Documento: Artículo
Título:Quasiharmonic lattice dynamics of body centred cubic metals
Autor:Isoardi, E.P.; Barbiric, D.A.; Barrera, G.D.
Filiación:Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento de Química Inorgánica, Analítica y Química Física, Pabellón 2, Ciudad Universitaria 1428 Buenos Aires, Argentina
Año:1995
Volumen:19
Número:2
Página de inicio:113
Página de fin:120
DOI: http://dx.doi.org/10.1016/0097-8485(94)00049-K
Título revista:Computers and Chemistry
Título revista abreviado:Comput. Chem.
ISSN:00978485
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v19_n2_p113_Isoardi

Referencias:

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Citas:

---------- APA ----------
Isoardi, E.P., Barbiric, D.A. & Barrera, G.D. (1995) . Quasiharmonic lattice dynamics of body centred cubic metals. Computers and Chemistry, 19(2), 113-120.
http://dx.doi.org/10.1016/0097-8485(94)00049-K
---------- CHICAGO ----------
Isoardi, E.P., Barbiric, D.A., Barrera, G.D. "Quasiharmonic lattice dynamics of body centred cubic metals" . Computers and Chemistry 19, no. 2 (1995) : 113-120.
http://dx.doi.org/10.1016/0097-8485(94)00049-K
---------- MLA ----------
Isoardi, E.P., Barbiric, D.A., Barrera, G.D. "Quasiharmonic lattice dynamics of body centred cubic metals" . Computers and Chemistry, vol. 19, no. 2, 1995, pp. 113-120.
http://dx.doi.org/10.1016/0097-8485(94)00049-K
---------- VANCOUVER ----------
Isoardi, E.P., Barbiric, D.A., Barrera, G.D. Quasiharmonic lattice dynamics of body centred cubic metals. Comput. Chem. 1995;19(2):113-120.
http://dx.doi.org/10.1016/0097-8485(94)00049-K