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Atomistic simulation of the crystal structures and bulk moduli of TiO2 polymorphs
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Earth Sciences, Department of Earth Sciences.
2001 (English)In: JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, ISSN 0022-3697, Vol. 62, no 5, 887-895 p.Article in journal (Refereed) Published
Abstract [en]

The crystal structures and bulk moduli of the known or proposed TiO2 polymorphs (which include the low-pressure forms rutile, anatase, brookite, TiO2(B), TiO2(H) and TiO2(R), and the high-pressure columbite-, baddeleyite-, cotunnite-, pyrite-, and fluorit

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2001. Vol. 62, no 5, 887-895 p.
Keyword [en]
oxides; crystal structure; mechanical properties; MOLECULAR-DYNAMICS SIMULATIONS; HIGH-PRESSURE PHASES; TITANIUM-DIOXIDE; RUTILE; OXIDES; ANATASE; DIFFRACTION; TRANSITION; POTENTIALS; STABILITY
Identifiers
URN: urn:nbn:se:uu:diva-37887OAI: oai:DiVA.org:uu-37887DiVA: diva2:65786
Note
Addresses: Swamy V, CSIRO, Box 312, Clayton S, Vic 3169, Australia. CSIRO, Clayton S, Vic 3169, Australia. Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England. Univ Uppsala, Inst Earth Sci, SE-75236 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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