Simulation of metals and alloys using quasi-harmonic lattice dynamics

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...

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Detalles Bibliográficos
Autor principal: Barrera, Gustavo Daniel
Publicado: 1997
Materias:
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
Harmonic analysis
Metals
Molecular dynamics
Embedded atom method
Quasi harmonic lattice dynamics
Surface energy
Computer simulation
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v105_n2-3_p159_Barrera
http://hdl.handle.net/20.500.12110/paper_00104655_v105_n2-3_p159_Barrera
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00104655_v105_n2-3_p159_Barrera
record_format dspace
spelling paper:paper_00104655_v105_n2-3_p159_Barrera2023-06-08T14:34:21Z Simulation of metals and alloys using quasi-harmonic lattice dynamics Barrera, Gustavo Daniel 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 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. Fil:Barrera, G.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1997 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v105_n2-3_p159_Barrera http://hdl.handle.net/20.500.12110/paper_00104655_v105_n2-3_p159_Barrera
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic 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
spellingShingle 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
Barrera, Gustavo Daniel
Simulation of metals and alloys using quasi-harmonic lattice dynamics
topic_facet 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
description 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.
author Barrera, Gustavo Daniel
author_facet Barrera, Gustavo Daniel
author_sort Barrera, Gustavo Daniel
title Simulation of metals and alloys using quasi-harmonic lattice dynamics
title_short Simulation of metals and alloys using quasi-harmonic lattice dynamics
title_full Simulation of metals and alloys using quasi-harmonic lattice dynamics
title_fullStr Simulation of metals and alloys using quasi-harmonic lattice dynamics
title_full_unstemmed Simulation of metals and alloys using quasi-harmonic lattice dynamics
title_sort simulation of metals and alloys using quasi-harmonic lattice dynamics
publishDate 1997
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00104655_v105_n2-3_p159_Barrera
http://hdl.handle.net/20.500.12110/paper_00104655_v105_n2-3_p159_Barrera
work_keys_str_mv AT barreragustavodaniel simulationofmetalsandalloysusingquasiharmoniclatticedynamics
_version_ 1768544621947781120

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