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dc.contributorVirginia Techen_US
dc.contributor.authorTeter, D. M.en_US
dc.contributor.authorGibbs, G. V.en_US
dc.contributor.authorBoisen, Monte B. Jr.en_US
dc.contributor.authorAllan, D. C.en_US
dc.contributor.authorTeter, M. P.en_US
dc.date.accessioned2014-02-11T13:45:56Z
dc.date.available2014-02-11T13:45:56Z
dc.date.issued1995-09-15
dc.identifier.citationTeter, DM ; Gibbs, GV ; Boisen, MB ; et al., Sep 15, 1995. "First-principles study of several hypothetical silica framework structures," PHYSICAL REVIEW B 52(11): 8064-8073. DOI: 10.1103/PhysRevB.52.8064
dc.identifier.issn0163-1829
dc.identifier.urihttp://hdl.handle.net/10919/25375
dc.description.abstractSeveral hypothetical silica structures have been generated using a simulated-annealing strategy with an ab initio based covalent-bonding potential. First-principles total-energy pseudopotential methods have been used to examine several. promising hypothetical structures and to compare their structural parameters, cohesive energies, and bulk moduli with those of low quartz;, low cristobalite, silica sodalite, and stishovite. The cohesive energies of these hypothetical structure types are found to be equivalent to those of low quartz, low cristobalite, and silica sodalite, and significantly lower than that of stishovite.
dc.language.isoen_US
dc.publisherAmerican Physical Society
dc.subjectPressure crystal-chemistryen_US
dc.subjectBrillouin-zoneen_US
dc.subjectSpecial pointsen_US
dc.subjectSingle-crystalen_US
dc.subjectAlpha-quartzen_US
dc.subjectPseudopotentialsen_US
dc.subjectCristobaliteen_US
dc.subjectStishoviteen_US
dc.subjectStateen_US
dc.subjectSio2en_US
dc.subjectPhysicsen_US
dc.titleFirst-principles study of several hypothetical silica framework structuresen_US
dc.typeArticleen_US
dc.identifier.urlhttp://link.aps.org/doi/10.1103/PhysRevB.52.8064
dc.date.accessed2013-12-18
dc.title.serialPhysical Review B
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.52.8064
dc.type.dcmitypeTexten_US


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