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.
Reference:
Ngoepe, 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 480-483
Ngoepe, 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/10204/2058
Ngoepe, 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/10204/2058
Ngoepe 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.
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