Molecular dynamics simulation of zirconia melting

Sergio Davis, Anatoly B. Belonoshko, Anders Rosengren, Adri C.T. van Duin, Börje Johansson

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

The melting point for the tetragonal and cubic phases of zirconia (ZrO2) was computed using Z-method microcanonical molecular dynamics simulations for two different interaction models: the empirical Lewis-Catlow potential versus the relatively new reactive force field (ReaxFF) model. While both models reproduce the stability of the cubic phase over the tetragonal phase at high temperatures, ReaxFF also gives approximately the correct melting point, around 2900 K, whereas the Lewis-Catlow estimate is above 6000 K.

Original languageEnglish (US)
Pages (from-to)789-797
Number of pages9
JournalCentral European Journal of Physics
Volume8
Issue number5
DOIs
StatePublished - Jan 1 2010

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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