Molecular dynamics simulation of zirconia melting

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

doi:10.2478/s11534-009-0152-3

Molecular dynamics simulation of zirconia melting

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

Research output: Contribution to journal › Article › peer-review

14 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 language	English (US)
Pages (from-to)	789-797
Number of pages	9
Journal	Central European Journal of Physics
Volume	8
Issue number	5
DOIs	https://doi.org/10.2478/s11534-009-0152-3
State	Published - 2010

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)

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10.2478/s11534-009-0152-3

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title = "Molecular dynamics simulation of zirconia melting",

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.",

author = "Sergio Davis and Belonoshko, {Anatoly B.} and Anders Rosengren and {van Duin}, {Adri C.T.} and B{\"o}rje Johansson",

note = "Funding Information: Computations were performed at the National Supercomputing Center in Link{\"o}ping and the Parallel Computer Center in Stockholm. The study was supported by the Swedish Research Council (VR) and the Foundation for Strategic Research (SSF).",

year = "2010",

doi = "10.2478/s11534-009-0152-3",

language = "English (US)",

volume = "8",

pages = "789--797",

journal = "Open Physics",

issn = "1895-1082",

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T1 - Molecular dynamics simulation of zirconia melting

AU - Davis, Sergio

AU - Belonoshko, Anatoly B.

AU - Rosengren, Anders

AU - van Duin, Adri C.T.

AU - Johansson, Börje

N1 - Funding Information: Computations were performed at the National Supercomputing Center in Linköping and the Parallel Computer Center in Stockholm. The study was supported by the Swedish Research Council (VR) and the Foundation for Strategic Research (SSF).

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

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DO - 10.2478/s11534-009-0152-3

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VL - 8

SP - 789

EP - 797

JO - Open Physics

JF - Open Physics

IS - 5

ER -

Molecular dynamics simulation of zirconia melting

Abstract

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