FIRST-PRINCIPLES-BASED CALCULATIONS OF THE CACO3-MGCO3 AND CDCO3-MGCO3 SUBSOLIDUS PHASE DIAGRAMS
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dc.contributor.author | Burton B.P. | |
dc.contributor.author | Van de Walle A. | |
dc.date.accessioned | 2022-02-09T04:36:57Z | |
dc.date.available | 2022-02-09T04:36:57Z | |
dc.date.issued | 2003 | |
dc.identifier | https://elibrary.ru/item.asp?id=32215115 | |
dc.identifier.citation | Physics and Chemistry of Minerals, 2003, 30, 2, 88-97 | |
dc.identifier.issn | 0342-1791 | |
dc.identifier.uri | https://repository.geologyscience.ru/handle/123456789/35130 | |
dc.description.abstract | Planewave pseudopotential calculations of formation energies for several ordered supercells were used as bases for first principles calculations of the CaCO3}-MgCO{3~ and CdCO3}-MgCO{3~ phase diagrams. Calculated phase diagrams are in qualitative to semiquantitative agreement with experiment. Two unobserved phases Cd3/4}Mg{1/4}CO_{3~ and Cd1/4}Mg{3/4}CO_{3~ are predicted. No new phases are predicted in the CaCO3}-MgCO{3~ system, but a low lying metastable Ca3/4}Mg{1/4}CO_{3~ state, analogous to the Cd3/4}Mg{1/4}CO_{3~ phase is predicted. All of the predicted lowest lying metastable states have dolomite related structures; i.e. they are layer structures in which Am}B{n~ cation layers lie perpendicular to the rhombohedral [111] vector. | |
dc.subject | First principles | |
dc.subject | Phase diagram calculation | |
dc.subject | Order–disorder | |
dc.subject | CaCO3–MgCO3 | |
dc.subject | CdCO3–MgCO3 | |
dc.title | FIRST-PRINCIPLES-BASED CALCULATIONS OF THE CACO3-MGCO3 AND CDCO3-MGCO3 SUBSOLIDUS PHASE DIAGRAMS | |
dc.type | Статья |
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