Ngoepe, PENtoahae, PSMangwejane, SSSithole, Happy MParker, SCWright, KVDe Leeuw, NH2007-03-262007-06-072007-03-262007-06-072005-09Ngoepe, P.E., 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 480-4830038-2353http://hdl.handle.net/10204/2058http://hdl.handle.net/10204/2058The 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.404214 bytesapplication/pdfenCopyright: 2005 Acad Science South AfricaAtomistic simulationsSurface energiesIron sulphidePlatinum antimonidePlatinum arsenideMultidisciplinary sciencesArticleNgoepe, P., Ntoahae, P., Mangwejane, S., Sithole, H. M., Parker, S., Wright, K., & De Leeuw, N. (2005). Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide. http://hdl.handle.net/10204/2058Ngoepe, PE, PS Ntoahae, SS Mangwejane, Happy M Sithole, SC Parker, KV Wright, and NH De Leeuw "Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide." (2005) http://hdl.handle.net/10204/2058Ngoepe P, Ntoahae P, Mangwejane S, Sithole HM, Parker S, Wright K, et al. Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide. 2005; http://hdl.handle.net/10204/2058.TY - Article AU - Ngoepe, PE AU - Ntoahae, PS AU - Mangwejane, SS AU - Sithole, Happy M AU - Parker, SC AU - Wright, KV AU - De Leeuw, NH AB - 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. DA - 2005-09 DB - ResearchSpace DP - CSIR KW - Atomistic simulations KW - Surface energies KW - Iron sulphide KW - Platinum antimonide KW - Platinum arsenide KW - Multidisciplinary sciences LK - https://researchspace.csir.co.za PY - 2005 SM - 0038-2353 T1 - Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide TI - Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide UR - http://hdl.handle.net/10204/2058 ER -