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...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
| Published: |
Academic Science South Africa
2005
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/46869 |