Quasiharmonic lattice dynamics of body centred cubic metals

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 h...

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Autores principales: Isoardi, E.P., Barbiric, D.A., Barrera, G.D.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00978485_v19_n2_p113_Isoardi
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00978485_v19_n2_p113_Isoardi2023-10-03T14:56:51Z Quasiharmonic lattice dynamics of body centred cubic metals Isoardi, E.P. Barbiric, D.A. Barrera, G.D. 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. Fil:Isoardi, E.P. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Barrera, G.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00978485_v19_n2_p113_Isoardi
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
format JOUR
author Isoardi, E.P.
Barbiric, D.A.
Barrera, G.D.
spellingShingle Isoardi, E.P.
Barbiric, D.A.
Barrera, G.D.
Quasiharmonic lattice dynamics of body centred cubic metals
author_facet Isoardi, E.P.
Barbiric, D.A.
Barrera, G.D.
author_sort Isoardi, E.P.
title Quasiharmonic lattice dynamics of body centred cubic metals
title_short Quasiharmonic lattice dynamics of body centred cubic metals
title_full Quasiharmonic lattice dynamics of body centred cubic metals
title_fullStr Quasiharmonic lattice dynamics of body centred cubic metals
title_full_unstemmed Quasiharmonic lattice dynamics of body centred cubic metals
title_sort quasiharmonic lattice dynamics of body centred cubic metals
url http://hdl.handle.net/20.500.12110/paper_00978485_v19_n2_p113_Isoardi
work_keys_str_mv AT isoardiep quasiharmoniclatticedynamicsofbodycentredcubicmetals
AT barbiricda quasiharmoniclatticedynamicsofbodycentredcubicmetals
AT barreragd quasiharmoniclatticedynamicsofbodycentredcubicmetals
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