The determination of the microscopic density in liquids and other disordered materials using reverse Monte Carlo simulation

Orsolya Gereben, L. Pusztai

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

A procdure using the Reverse Monte Carlo technique was shown to find the correct microscopic density of scattering centers (atoms, ions, etc.) in a model liquid within about 2%, on the sole basis of diffraction data. The method was also tested on solid amorphous systems of low, as well as of high packing fractions. An amorphous tetrahedral network served as a model for the former, while for the latter a model of a metallic glass was used.

Original languageEnglish
Pages (from-to)159-167
Number of pages9
JournalPhysics and Chemistry of Liquids
Volume31
Issue number3
Publication statusPublished - 1996

Fingerprint

Liquids
liquids
simulation
Metallic glass
metallic glasses
Diffraction
Scattering
Ions
Atoms
scattering
diffraction
atoms
Monte Carlo simulation
ions

Keywords

  • Amorphous materials
  • Backing fraction
  • Diffraction data

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Engineering(all)

Cite this

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abstract = "A procdure using the Reverse Monte Carlo technique was shown to find the correct microscopic density of scattering centers (atoms, ions, etc.) in a model liquid within about 2{\%}, on the sole basis of diffraction data. The method was also tested on solid amorphous systems of low, as well as of high packing fractions. An amorphous tetrahedral network served as a model for the former, while for the latter a model of a metallic glass was used.",
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KW - Amorphous materials

KW - Backing fraction

KW - Diffraction data

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