Configurational density of states and melting of simple solids
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Fecha
2023-11-01
Profesor/a Guía
Facultad/escuela
Idioma
en
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Editor
Elsevier B. V.
Nombre de Curso
Licencia CC
CC BY-NC-ND 4.0 DEED Atribución-NoComercial-SinDerivadas 4.0 Internacional
Licencia CC
https://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
Resumen
We analyze the behavior of the microcanonical and canonical caloric curves for a piecewise model of the configurational density of states of simple solids in the context of melting from the superheated state, as realized numerically in the Z-method via atomistic molecular dynamics. A first-order phase transition with metastable regions is reproduced by the model, being therefore useful to describe aspects of the melting transition. Within this model, transcendental equations connecting the superheating limit, the melting point, and the specific heat of each phase are presented and numerically solved. Our results suggest that the essential elements of the microcanonical Z curves can be extracted from simple modeling of the configurational density of states.
Notas
Indexación: Scopus
Palabras clave
Density of states, Melting, Microcanonical, Phase Transitions, Superheating, Z method
Citación
Physica A: Statistical Mechanics and its Applications Volume 629 1 November 2023 Article number 129198
DOI
10.1016/j.physa.2023.129198