Thermodynamics of solid solutions VIA lattice dynamics and hybrid monte carlo simulations
| Autor: | RM Fracchia, Jon D Blundy, Neil L. Allan, T. H. K. Barron, GD Barrera, John A. Purton |
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| Rok vydání: | 1999 |
| Předmět: |
Nuclear and High Energy Physics
Radiation Chemistry Monte Carlo method Ionic bonding Thermodynamics Condensed Matter Physics Hybrid Monte Carlo Condensed Matter::Materials Science Physics::Atomic and Molecular Clusters Dynamic Monte Carlo method Relaxation (physics) General Materials Science Mixing (physics) Solid solution Monte Carlo molecular modeling |
| Zdroj: | Radiation Effects and Defects in Solids. 151:197-202 |
| ISSN: | 1029-4953 1042-0150 |
| DOI: | 10.1080/10420159908245955 |
| Popis: | Two novel methods recently proposed by us for the calculation of the thermodynamic properties of solid solutions are compared. Results are presented for the mixing of MnO/MgO and CaO/MgO. It is crucial to sample many different configurations and allow explicitly for the effects of ionic relaxation. Our methods are readily generalised to high temperatures and high pressures. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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