A Monte Carlo simulation describing melting transition of Si-type structure in the condensed phase with BCC lattice model including many-body interactions

R. Sahara, H. Mizuseki, K. Ohno, S. Uda, T. Fukuda, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

A new lattice model is proposed for Si crystallization from molten state, which is based on Monte Carlo (MC) simulation. In this model, each atom is allowed to move only on BCC lattice sites, and the potential energy of atom depends on the configuration in the 1st nearest neighbors. With the parameter that only the atoms constructing tetrahedron have lower energy than others, the 1st-order phase transition between diamond and random structures is observed, including a hysteresis behavior. On the other hand, with using a parameter set which is defined as a function of the number of the 1st nearest neighbors and the bond angles, which is determined by using genetic algorithm, the state is continuously changed with temperature.

Original languageEnglish
Pages (from-to)23-28
Number of pages6
JournalScience Reports of the Rerearch Institutes Tohoku University Series A-Physics
Volume43
Issue number1
Publication statusPublished - 1997 Dec 1

Keywords

  • 1st-order phase transition
  • Crystal growth
  • Genetic algorithm
  • Lattice model
  • Monte Carlo simulation
  • Silicon

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Metals and Alloys

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