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Simulation of structural phase transition in NaNO3 and CaCO3 |
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| Authors: | Jianjun Liu C-G Duan M M Ossowski W N Mei R W Smith J R Hardy |
| Institution: | (1) Department of Physics and Center for Electro-Optics, University of Nebraska, Lincoln, Nebraska 68588-0111, USA Fax: 4024722879 E-mail: jliu@unlserve.unl.edu, US;(2) Department of Physics, University of Nebraska, Omaha, Nebraska 68182-0266, USA, US;(3) Department of Chemistry, University of Nebraska, Omaha, Nebraska 68182-0109, USA, US |
| Abstract: | The order-disorder phase transitions in NaNO3 and CaCO3 are simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon–Kim modified electron gas formalism extended to molecular ions. We successfully reproduced the transition temperature T c and the abnormally large c axis thermal expansion observed in experiment. The phase transitions in NaNO3 and CaCO3 were found to be initiated by ±60 and ±180° reorientation of the NO3 and CO3 ions about the c axis. The orientations of NO3 and CO3 ions are continuous with six preferred calcite-type orientations above the phase-transition temperature. Received: 30 January 2001 / Accepted: 11 May 2001 |
| Keywords: | Molecular dynamics simulation Gordon– Kim potentials Phase transition |
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