A Monte Carlo simulation of melting in prototype crystal

Kazufumi Sato, Satoshi Takizawa, Tetsuo Mohri

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We investigate the melting transition of the solids interacting through a simple pairwise potential using conventional and Wang-Landau Monte Carlo simulation. In the simulations, the atomic displacement is discretized for describing the atomic vibration and each atom is confined within its Voronoi polyhedron. The melting point can be uniquely determined by Wang-Landau approach while the temperature hysteresis inevitably appears in the conventional method. The obtained results show typical feature of first-order transition which is the discontinuous change in the internal energy. We discuss the relation between the limit of superheated state and intrinsic instability of the system through the comparison with two results.

Original languageEnglish
Title of host publicationPRICM7
PublisherTrans Tech Publications Ltd
Pages1512-1515
Number of pages4
ISBN (Print)0878492550, 9780878492558
DOIs
Publication statusPublished - 2010
Event7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7 - Cairns, QLD, Australia
Duration: 2010 Aug 22010 Aug 6

Publication series

NameMaterials Science Forum
Volume654-656
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752

Other

Other7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7
CountryAustralia
CityCairns, QLD
Period10/8/210/8/6

Keywords

  • First order phase transition
  • Melting
  • Wang-Landau Monte Carlo simulation

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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