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Ab initio calculation of elastic constants of SiO2 stishovite and alpha-quartz
Uppsala University.
Uppsala University.
1999 (English)In: JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, Vol. 111, no 5, 2071-2074 p.Article in journal (Other scientific) Published
Abstract [en]

We present theoretical ab initio results for the elastic constants of two different phases of SiO2, stishovite and alpha-quartz using the plane-wave-pseudopotential method. Our calculated values are in very good agreement with the experimental data as wel

Place, publisher, year, edition, pages
AMER INST PHYSICS , 1999. Vol. 111, no 5, 2071-2074 p.
Keyword [en]
DENSITY FUNCTIONAL FORMALISM; HIGH-PRESSURE; MOLECULAR-DYNAMICS; POTENTIAL MODEL; SINGLE-CRYSTAL; LIQUID-IRON; MANTLE; SILICATES; ALUMINUM
Identifiers
URN: urn:nbn:se:uu:diva-66894OAI: oai:DiVA.org:uu-66894DiVA: diva2:94805
Note
Addresses: Holm B, Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, Box 530, S-75121 Uppsala, Sweden. Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden. Dept Appl Phys, S-41296 Gothenburg, Sweden. Chalmers Univ Technol, S-Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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