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Please use this identifier to cite or link to this item: http://hdl.handle.net/10204/2058

Title: Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide
Authors: Ngoepe, PE
Ntoahae, PS
Mangwejane, SS
Sithole, HM
Parker, SC
Wright, KV
De Leeuw, NH
Keywords: Atomistic simulations
Surface energies
Iron sulphide
Platinum antimonide
Platinum arsenide
Multidisciplinary sciences
Issue Date: Sep-2005
Publisher: Acad Science South Africa
Citation: Ngoepe, PE, et al. 2005. Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide. South African Journal of Science, vol. 101, 10 September, 2005, pp 480-483
Abstract: The authors present the results of atomistic simulations using derived interatomic potentials for the pyrite-structured metal chalcogenides FeS2, PtSb2 and PtAs2. Structural and elastic constants were calculated and compared with experimental measurements. Surface energies of low-index surfaces were calculated and closely reflected the measured stabilities of these compounds. Equivalent surfaces on the pyrite and marcasite structures of FeS2 explained the experimentally observed intergrowths of the two phases.
URI: http://hdl.handle.net/10204/2058
http://hdl.handle.net/10204/2058
ISSN: 0038-2353
Appears in Collections:Analytical science
General science, engineering & technology

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