Show simple item record

dc.contributor.authorCygan, R.
dc.contributor.authorWright, Kathleen
dc.contributor.authorFisler, D.
dc.contributor.authorGale, Julian
dc.contributor.authorSlater, B.
dc.date.accessioned2017-01-30T12:12:51Z
dc.date.available2017-01-30T12:12:51Z
dc.date.created2008-11-12T23:32:37Z
dc.date.issued2002
dc.identifier.citationCygan, Randall and Wright, Kate and Fisler, Diana and Gale, Julian and Slater, Ben. 2002. Atomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion. Molecular Simulation 28 (6&7): 475-495.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/19250
dc.identifier.doi10.1080/08927020290030099
dc.description.abstract

We review the use of interatomic potentials to describe the bulk and surface behavior of carbonate materials. Interatomic pair potentials, describing the Ca2+-O interactions and the C-O bonding of the CO22 anion group, are used to evaluate the lattice, elastic, dielectric, and vibrational data for calcite and aragonite. The resulting potential parameters for the carbonate group were then successfully transferred to models of the structures of rhombohedral carbonates of Mn, Fe, Mg, Ni, Zn, Co, and Cd. Simulations of the (1014) cleavage surface of calcite, magnesite, and dolomite show that these surfaces undergo relaxation leading to the rotation and distortion of the carbonate group with associated movement of cations. The influence of water on the surface structure has been investigated for monolayer coverage. The extent of carbonate group distortion is greater for the dry surfaces compared to the hydrated surfaces, and for the dry calcite relative to that for dry dolomite or magnesite. Point defect calculations for the doping of calcite indicate an increase in defect formation energy with increasing size of the substituting divalent ion. Migration energies for Ca, Mg, and Mn in calcite suggest a strong preference for diffusion along pathways roughly parallel to the c-axis rather than along the ab-plane.

dc.publisherTaylor & Francis Ltd
dc.subjectDefect
dc.subjectCarbonate
dc.subjectShell model
dc.subjectSurface
dc.subjectCalcite
dc.subjectDiffusion
dc.titleAtomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion
dc.typeJournal Article
dcterms.source.volume28
dcterms.source.number6&7
dcterms.source.startPage475
dcterms.source.endPage495
dcterms.source.titleMolecular Simulation
curtin.note

This is an electronic version of an article published in Cygan, Randall and Wright, Kate and Fisler, Diana and Gale, Julian and Slater, Ben (2002) Atomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion, Molecular Simulation 28(6&7):475-495.

curtin.note

Molecular Simulation is available online at:

curtin.note

http:/dx.doi.org/10.1080/08927020290030099

curtin.identifierEPR-2278
curtin.accessStatusOpen access
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyFaculty of Science


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record