Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method

We present a method using many-body potentials and lattice statics and quasiharmonic lattice dynamics for the calculation of the free energy of periodic crystals and its analytic derivatives with respect to all external and internal degrees of freedom. Derivatives are calculated by means of first-or...

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Autores principales: Isoardi, E.P., Allan, N.L., Barrera, G.D.
Formato: JOUR
Materias:
article
atom
calculation
crystal
crystal structure
dynamics
energy
entropy
molecular interaction
temperature
theory
vibration
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10980121_v69_n2_p_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_10980121_v69_n2_p_Isoardi2023-10-03T16:05:51Z Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method Isoardi, E.P. Allan, N.L. Barrera, G.D. article atom calculation crystal crystal structure dynamics energy entropy molecular interaction temperature theory vibration We present a method using many-body potentials and lattice statics and quasiharmonic lattice dynamics for the calculation of the free energy of periodic crystals and its analytic derivatives with respect to all external and internal degrees of freedom. Derivatives are calculated by means of first-order perturbation theory and detailed expressions for the lattice sums required are presented. No approximations regarding the coupling of vibrations of different atoms are made. The approach is illustrated using the embedded atom method. As an example we calculate the temperature variation of the entropy and free energy of mixing of disordered RhPd by using configurational lattice dynamics, in which the free energies of a number of configurations is determined directly by means of fully dynamic structural minimizations. The method is particularly useful for quantities such as the vibrational contributions to the entropy of mixing. © 2004 The American Physical Society. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10980121_v69_n2_p_Isoardi
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic article
atom
calculation
crystal
crystal structure
dynamics
energy
entropy
molecular interaction
temperature
theory
vibration
spellingShingle article
atom
calculation
crystal
crystal structure
dynamics
energy
entropy
molecular interaction
temperature
theory
vibration
Isoardi, E.P.
Allan, N.L.
Barrera, G.D.
Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method
topic_facet article
atom
calculation
crystal
crystal structure
dynamics
energy
entropy
molecular interaction
temperature
theory
vibration
description We present a method using many-body potentials and lattice statics and quasiharmonic lattice dynamics for the calculation of the free energy of periodic crystals and its analytic derivatives with respect to all external and internal degrees of freedom. Derivatives are calculated by means of first-order perturbation theory and detailed expressions for the lattice sums required are presented. No approximations regarding the coupling of vibrations of different atoms are made. The approach is illustrated using the embedded atom method. As an example we calculate the temperature variation of the entropy and free energy of mixing of disordered RhPd by using configurational lattice dynamics, in which the free energies of a number of configurations is determined directly by means of fully dynamic structural minimizations. The method is particularly useful for quantities such as the vibrational contributions to the entropy of mixing. © 2004 The American Physical Society.
format JOUR
author Isoardi, E.P.
Allan, N.L.
Barrera, G.D.
author_facet Isoardi, E.P.
Allan, N.L.
Barrera, G.D.
author_sort Isoardi, E.P.
title Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method
title_short Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method
title_full Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method
title_fullStr Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method
title_full_unstemmed Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method
title_sort quasiharmonic free energy and derivatives for many-body interactions: the embedded atom method
url http://hdl.handle.net/20.500.12110/paper_10980121_v69_n2_p_Isoardi
work_keys_str_mv AT isoardiep quasiharmonicfreeenergyandderivativesformanybodyinteractionstheembeddedatommethod
AT allannl quasiharmonicfreeenergyandderivativesformanybodyinteractionstheembeddedatommethod
AT barreragd quasiharmonicfreeenergyandderivativesformanybodyinteractionstheembeddedatommethod
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