First-principles study of several hypothetical silica framework structures

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dc.contributorVirginia Techen
dc.contributor.authorTeter, D. M.en
dc.contributor.authorGibbs, Gerald V.en
dc.contributor.authorBoisen, Monte B. Jr.en
dc.contributor.authorAllan, D. C.en
dc.contributor.authorTeter, M. P.en
dc.contributor.departmentGeosciencesen
dc.contributor.departmentMathematicsen
dc.contributor.departmentMaterials Science and Engineeringen
dc.date.accessed2013-12-18en
dc.date.accessioned2014-02-11T13:45:56Zen
dc.date.available2014-02-11T13:45:56Zen
dc.date.issued1995-09-15en
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.en
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.52.8064en
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.52.8064en
dc.identifier.issn0163-1829en
dc.identifier.urihttp://hdl.handle.net/10919/25375en
dc.identifier.urlhttp://link.aps.org/doi/10.1103/PhysRevB.52.8064en
dc.language.isoen_USen
dc.publisherAmerican Physical Societyen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectPressure crystal-chemistryen
dc.subjectBrillouin-zoneen
dc.subjectSpecial pointsen
dc.subjectSingle-crystalen
dc.subjectAlpha-quartzen
dc.subjectPseudopotentialsen
dc.subjectCristobaliteen
dc.subjectStishoviteen
dc.subjectStateen
dc.subjectSio2en
dc.subjectPhysicsen
dc.titleFirst-principles study of several hypothetical silica framework structuresen
dc.title.serialPhysical Review Ben
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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