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Atomistic simulation of the structure and elastic properties of pyrite (FeS2) as a function of pressure

Author: Sithole, Happy M ; Ngoepe, PE ; Wright, K Date: Oct 2003 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 ... Read more

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Browsing by Subject "Computer simulations"

Browsing by Subject "Computer simulations"

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