MOLECULAR DYNAMICS SIMULATIONS OF THE PHASE TRANSITION BETWEEN LOW-TEMPERATURE AND HIGH-TEMPERATURE CLINOENSTATITES
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dc.contributor.author | Shimobayashi N. | |
dc.contributor.author | Miyake A. | |
dc.contributor.author | Kitamura M. | |
dc.contributor.author | Miura E. | |
dc.date.accessioned | 2021-03-15T05:26:55Z | |
dc.date.available | 2021-03-15T05:26:55Z | |
dc.date.issued | 2001 | |
dc.identifier | https://www.elibrary.ru/item.asp?id=812762 | |
dc.identifier.citation | Physics and Chemistry of Minerals, 2001, 28, 9, 591-599 | |
dc.identifier.issn | 0342-1791 | |
dc.identifier.uri | https://repository.geologyscience.ru/handle/123456789/26708 | |
dc.description.abstract | Phase transition between low-temperature clinoenstatite (LT-CEn) and high-temperature clinoenstatite (HT-CEn) was studied by using molecular dynamics (MD) simulations, based on empirical potential parameters. Starting from LT-CEn, the MD calculations were carried out at atmospheric pressure and at elevated pressures (1-6 GPa). At elevated temperatures the transformation from the starting LT-CEn to HT-CEn occurred at any pressure. It was confirmed that the HT-CEn has the same space group C2/c as diopside but the M2 site is six-coordinated, unlike diopside. A significant difference in the MD-simulated cell volumes between LT-CEn and HT-CEn was also observed, showing a first-order transition. In addition, there were some temperature ranges where LT-CEN and HT-CEn would be coexistent and very small thermal hystereses between increasing and decreasing temperatures during the transition. These behaviors are consistent with the characteristic of a thermoelastic-martensitic transformation. The phase boundary between LT-CEn and HT-CEn was determined for the first time. Its positive dT/dP slope strongly shows that the high-pressure clinoenstatite is a significantly distinct phase from HT-CEn although the both phases have the same space group, C2/c. | |
dc.subject | MOLECULAR DYNAMICS SIMULATION | |
dc.subject | CLINOENSTATITE | |
dc.subject | PHASE TRANSFORMATION | |
dc.subject | POLYMORPH | |
dc.title | MOLECULAR DYNAMICS SIMULATIONS OF THE PHASE TRANSITION BETWEEN LOW-TEMPERATURE AND HIGH-TEMPERATURE CLINOENSTATITES | |
dc.type | Статья |
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