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Abstract:

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.

Registro:

Documento: Artículo
Título:Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method
Autor:Isoardi, E.P.; Allan, N.L.; Barrera, G.D.
Filiación:Departamento de Química Inorgánica, Analítica y Química Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón 2, Ciudad Universitaria, Buenos Aires, 1428, Argentina
School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom
Departamento de Química, Universidad Nacional de la Patagonia SJB, Ciudad Universitaria, Comodoro Rivadavia, 9000, Argentina
Palabras clave:article; atom; calculation; crystal; crystal structure; dynamics; energy; entropy; molecular interaction; temperature; theory; vibration
Año:2004
Volumen:69
Número:2
DOI: http://dx.doi.org/10.1103/PhysRevB.69.024303
Título revista:Physical Review B - Condensed Matter and Materials Physics
Título revista abreviado:Phys. Rev. B Condens. Matter Mater. Phys.
ISSN:10980121
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v69_n2_p_Isoardi

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Citas:

---------- APA ----------
Isoardi, E.P., Allan, N.L. & Barrera, G.D. (2004) . Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method. Physical Review B - Condensed Matter and Materials Physics, 69(2).
http://dx.doi.org/10.1103/PhysRevB.69.024303
---------- CHICAGO ----------
Isoardi, E.P., Allan, N.L., Barrera, G.D. "Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method" . Physical Review B - Condensed Matter and Materials Physics 69, no. 2 (2004).
http://dx.doi.org/10.1103/PhysRevB.69.024303
---------- MLA ----------
Isoardi, E.P., Allan, N.L., Barrera, G.D. "Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method" . Physical Review B - Condensed Matter and Materials Physics, vol. 69, no. 2, 2004.
http://dx.doi.org/10.1103/PhysRevB.69.024303
---------- VANCOUVER ----------
Isoardi, E.P., Allan, N.L., Barrera, G.D. Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method. Phys. Rev. B Condens. Matter Mater. Phys. 2004;69(2).
http://dx.doi.org/10.1103/PhysRevB.69.024303