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dc.contributor.authorWright, Kathleen
dc.contributor.authorGale, Julian
dc.contributor.authorBlanchard, M.
dc.date.accessioned2017-01-30T12:20:13Z
dc.date.available2017-01-30T12:20:13Z
dc.date.created2008-11-12T23:21:49Z
dc.date.issued2005
dc.identifier.citationWright, Kathleen and Gale, Julian and Blanchard, M. 2005. Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model. Physics and Chemistry of Minerals 32 (5-6): 332-338.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/20633
dc.identifier.doi10.1007/s00269-005-0001-x
dc.description.abstract

We have developed a new interatomic potential model for the simulation of ringwoodite, the high-pressure phase of Mg2SiO4, and its low-pressure analogue, Mg2GeO4 spinel. The main novelty is the addition of a breathing shell model that enables us to accurately describe the structural and elastic parameters of both spinels up to 15PGs. Our model has also been applied to the two other Mg2SiO4 polymorphs in order to test its transferability. We find that although it is able to reproduce the structure and physical properties of wadsleyite, the breathing shell description is less successful with forsterite. the Mott-Littleton method has been used to calculate the energy of the intrinsic point defects in both spinels. The results indicate that these phases are likely to have the same defect population with teh MgO partial Schottky defect predominating.

dc.publisherSpringer-Verlag GmbH
dc.subjectRingwoodite
dc.subjectBreathing shell model
dc.subjectAtomistic simulation
dc.subjectMagnesium spinel
dc.titleAtomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model
dc.typeJournal Article
dcterms.source.volume32
dcterms.source.number5-6
dcterms.source.monthsep
dcterms.source.startPage332
dcterms.source.endPage338
dcterms.source.titlePhysics and Chemistry of Minerals
curtin.note

The original publication is available at http://www.springerlink.com

curtin.note

http://dx.doi.org/10.1007/s00269-005-0001-x

curtin.identifierEPR-580
curtin.accessStatusOpen access
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science


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