SIMULATION OF STRUCTURAL PHASE TRANSITION IN NANO3 AND CACO3

dc.contributor.author	Liu J.
dc.contributor.author	Duan C.G.
dc.contributor.author	Ossowski M.M.
dc.contributor.author	Mei W.N.
dc.contributor.author	Smith R.W.
dc.contributor.author	Hardy J.R.
dc.date.accessioned	2021-03-30T10:40:28Z
dc.date.available	2021-03-30T10:40:28Z
dc.date.issued	2001
dc.identifier	https://www.elibrary.ru/item.asp?id=872553
dc.identifier.citation	Physics and Chemistry of Minerals, 2001, 28, 8, 586-590
dc.identifier.issn	0342-1791
dc.identifier.uri	https://repository.geologyscience.ru/handle/123456789/27181
dc.description.abstract	The order-disorder phase transitions in NaNO3 and CaCO3e 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 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.
dc.subject	MOLECULAR DYNAMICS SIMULATION
dc.subject	GORDON-KIM POTENTIALS
dc.subject	PHASE TRANSITION
dc.title	SIMULATION OF STRUCTURAL PHASE TRANSITION IN NANO3 AND CACO3
dc.type	Статья

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