A reactive force-field for Zirconium and Hafnium Di-Boride

Afif Gouissem, Wu Fan, Adri C.T. Van Duin, Pradeep Sharma

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

Zirconium and Hafnium Di-Boride are the two major material systems that are of critical importance for applications in ultra-high temperature environments where both oxidation and mechanical damage mechanisms (such as creep) are operative. Atomistic simulations of these materials at finite temperatures have been hampered due to the unavailability of inter-atomic potentials for the involved elements. In this paper, we present the development of interatomic potentials for both ZrB2 and HfB2 within the ReaxFF framework - thus enabling modeling of chemical reactions. The parameters of the reactive force field are derived by fitting to detailed quantum mechanical simulations of ZrB2 and HfB2 clusters and crystal structures.

Original languageEnglish (US)
Pages (from-to)171-177
Number of pages7
JournalComputational Materials Science
Volume70
DOIs
StatePublished - Feb 18 2013

All Science Journal Classification (ASJC) codes

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

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