Microcanonical potential energy fluctuations and configurational density of states for nanoscale systems

Alejandra Montecinos, Claudia Loyola, Joaquín Peralta, Sergio Davis

Research output: Contribution to journalArticlepeer-review

Abstract

In this work, we study the distribution of potential energies for the embedded atom model (EAM), commonly associated with monoatomic metals, in nanoscopic systems of the order of tens of particles. Classical molecular dynamics simulations in the microcanonical ensemble, both in solid and liquid phases, were used to produce samples of potential energy at different total energies. We characterize the shape of these fluctuations of potential energy and, in this context, we propose a model for the configurational density of states (CDOS) capable of describing the melting phase transition of a nanoscopic system. Our results show the shape of the fluctuations outside and within the range of the solid–liquid phase transition, and demonstrate the accuracy of the CDOS model for EAM systems.

Original languageEnglish
Article number125279
JournalPhysica A: Statistical Mechanics and its Applications
Volume562
DOIs
Publication statusPublished - 15 Jan 2021

Keywords

  • Computer simulations
  • Density of states
  • Energy fluctutations
  • Microcanonical ensemble
  • Molecular dynamics

ASJC Scopus subject areas

  • Statistics and Probability
  • Condensed Matter Physics

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