A reverse Monte Carlo study of amorphous Ni81B19

Edgar W. Iparraguirre, Jilt Sietsma, Barend J. Thijsse, László Pusztai

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

The Reverse Monte Carlo algorithm (RMC) was used to construct a configuration of 1920 atoms representing the structure of amorphous Ni81B19. The input for the RMC-procedure consisted of three partial radial distribution functions obtained from neutron diffraction experiments. A good fit to these data could be obtained only when a correction for normalisation errors was allowed. It was found that a well-fitting RMC-configuration may still contain traces of its early history, which becomes evident only in the atomic positions themselves. The analysis of the final configuration, obtained after a start with random atomic positions, involves Voronoï-volumes, "bond" angles and number of nearest neighbours. Comparison with the related crystalline structures Ni3B and Fe3B strongly supports the conjecture that the metallic glass structure is built up from (distorted) prismatic units. The way in which these units are coupled is similar to that in the Fe3B crystal.

Original languageEnglish
Pages (from-to)110-122
Number of pages13
JournalComputational Materials Science
Volume1
Issue number2
DOIs
Publication statusPublished - Mar 1993

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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