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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Detalles Bibliográficos
Publicado:	2004
Materias:	article atom calculation crystal crystal structure dynamics energy entropy molecular interaction temperature theory vibration
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v69_n2_p_Isoardi http://hdl.handle.net/20.500.12110/paper_10980121_v69_n2_p_Isoardi
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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