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

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

Interatomic potential parameters have been derived at simulated temperatures of 0 K and 300 K to model pyrite FeS2. The predicted pyrite structures are within 1% of those determined experimentally, while the calculated bulk modulus is within 7%. The model is also able to simulate the properties of...

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Bibliographic Details
Main Authors: Ngoepe, P., Ntoahae, P., Mangwejane, S., Sithole, H., Parker, S., Wright, Kathleen, de Leeuw, N.
Format: Journal Article
Published: Academic Science South Africa 2005
Subjects:
Computer simulation
High pressure
Pyrite
Online Access:http://hdl.handle.net/20.500.11937/46869

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