Pressure impact on the structure, elasticity, and electron density distribution of CaSi2O5

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dc.contributorVirginia Techen
dc.contributor.authorYu, Yonggang G.en
dc.contributor.authorAngel, Ross J.en
dc.contributor.authorRoss, Nancy L.en
dc.contributor.authorGibbs, Gerald V.en
dc.contributor.departmentGeosciencesen
dc.date.accessed2014-04-23en
dc.date.accessioned2014-05-07T15:37:04Zen
dc.date.available2014-05-07T15:37:04Zen
dc.date.issued2013-05en
dc.description.abstractAb initio molecular dynamics simulations were used to reveal the mechanism of the fivefold to sixfold transition in Si coordination numbers of CaSi2O5. The longest first-neighbor Si-O distance drops from 2.8 to 1.8 angstrom upon the triclinic to monoclinic transition. We find significant bulk modulus softening during the structure crossover, which is due to appearance of intermediate Si-O connections in the triclinic phase under slightly nonhydrostatic stress. Nonetheless, no soft phonon modes were found in either structure, indicating that both structures are dynamically stable. Across the transition, c(33) doubles and c(35) increases sixfold in magnitude due to the formation of new Si-O bonds. Chemical bonding analysis reveals distinctions in the electron localization function and bond ellipticity between the regular (1.8 angstrom) and the dangling Si-O bonds (2.8 angstrom), both of which suggest an impending disassociation of the dangling Si-O bond.en
dc.description.sponsorshipNSF EAR-1118691en
dc.description.sponsorshipAlexander von Humboldt Foundationen
dc.description.sponsorshipERC 307322en
dc.identifier.citationYu, Y. G.; Angel, R. J.; Ross, N. L.; Gibbs, G. V., "Pressure impact on the structure, elasticity, and electron density distribution of CaSi2O5," Phys. Rev. B 87, 184112 DOI: http://dx.doi.org/10.1103/PhysRevB.87.184112en
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.87.184112en
dc.identifier.issn1098-0121en
dc.identifier.urihttp://hdl.handle.net/10919/47875en
dc.identifier.urlhttp://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.184112en
dc.language.isoen_USen
dc.publisherAmerican Physical Societyen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectthermodynamic propertiesen
dc.subjectpentacoordinate siliconen
dc.subjectmolecular-dynamicsen
dc.subjectphase-transitionsen
dc.subjectcalcium silicateen
dc.subjectmineralsen
dc.subject1st-principlesen
dc.subjecttransformationen
dc.subjectamorphizationen
dc.subjectcoordinationen
dc.subjectphysics, condensed matteren
dc.titlePressure impact on the structure, elasticity, and electron density distribution of CaSi2O5en
dc.title.serialPhysical Review Ben
dc.typeArticle - Refereeden

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