Molecular dynamics simulation of zirconia melting |
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| Authors: | Sergio?Davis Anatoly?B.?Belonoshko Anders?Rosengren Adri?C.?T.?van?Duin B?rje?Johansson |
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| Affiliation: | 1.Applied Materials Physics, Department of Materials Science and Engineering,KTH,Stockholm,Sweden;2.Condensed Matter Theory, Department of Theoretical Physics,AlbaNova University Center, KTH,Stockholm,Sweden;3.Department of Mechanical and Nuclear Engineering,Pennsylvania State University,University Park,USA;4.Condensed Matter Theory Group, Department of Physics,Uppsala University,Uppsala,Sweden |
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| 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. |
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