Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide

P. E. Ngoepe, P. S. Ntoahae, S. S. Mangwejane, H. M. Sithole, S. C. Parker, K. V. Wright, N. H. De Leeuw

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

We 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.

Original languageEnglish
Pages (from-to)480-483
Number of pages4
JournalSouth African Journal of Science
Volume101
Issue number9-10
Publication statusPublished - 1 Sep 2005
Externally publishedYes

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