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2010 | 8 | 5 | 789-797
Tytuł artykułu

Molecular dynamics simulation of zirconia melting

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
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.
Słowa kluczowe
Wydawca

Czasopismo
Rocznik
Tom
8
Numer
5
Strony
789-797
Opis fizyczny
Daty
wydano
2010-10-01
online
2010-07-22
Twórcy
autor
  • Applied Materials Physics, Department of Materials Science and Engineering, KTH, SE-100 44, Stockholm, Sweden
  • Condensed Matter Theory, Department of Theoretical Physics, AlbaNova University Center, KTH, SE-106 91, Stockholm, Sweden, anatoly@kth.se
  • Condensed Matter Theory, Department of Theoretical Physics, AlbaNova University Center, KTH, SE-106 91, Stockholm, Sweden
autor
  • Department of Mechanical and Nuclear Engineering, Pennsylvania State University, 136 Research East Building, Bigler Road, University Park, PA, 16802, USA
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-009-0152-3
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