Simulation of structural phase transition in NaNO3 and CaCO3

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 Tc and the abnorma...

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Veröffentlicht in:	Physics and chemistry of minerals 2001-09, Vol.28 (8), p.586-590
Hauptverfasser:	Liu, Jianjun, C-G, Duan, Ossowski, M M, Mei, W N, Smith, R W, Hardy, J R
Format:	Artikel
Sprache:	eng
Schlagworte:	Calcite Calcium carbonate Electron gas Ions Molecular dynamics Molecular ions Order disorder Phase transitions Simulation Thermal expansion Transition temperature Transition temperatures
Online-Zugang:	Volltext
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