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dc.contributor.author
Allan, N. L.  
dc.contributor.author
Barrera, Gustavo Daniel  
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Lavrentiev, M. Yu  
dc.contributor.author
Freeman, C. L  
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Todorov, I. T.  
dc.contributor.author
Purton, J. A.  
dc.date.available
2017-05-19T15:54:29Z  
dc.date.issued
2006  
dc.identifier.citation
Allan, N. L.; Barrera, Gustavo Daniel; Lavrentiev, M. Yu; Freeman, C. L; Todorov, I. T.; et al.; Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems; Elsevier; Computational Materials Science; 36; 1-2; -1-2006; 42-48  
dc.identifier.issn
0927-0256  
dc.identifier.uri
http://hdl.handle.net/11336/16730  
dc.description.abstract
We discuss how two techniques, based on (1) lattice statics/lattice dynamics simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic properties of solid solutions and highly disordered systems. The lattice statics/lattice dynamics calculations involve a full free-energy structural optimization of each of a number of configurations, followed by thermodynamic averaging. The Monte Carlo simulations include the explicit interchange of cations and use the semigrand canonical ensemble for chemical potential differences. Both methods are readily applied to high pressures and elevated temperatures without the need for any new parameterization; at agreement between the two techniques is better at high pressures where anharmonic terms are smaller. Vibrational contributions to thermodynamic quantities of mixing are examined. A range of examples, including binary oxides, garnets and carbonates, are used to illustrate the methods.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Solid Solutions  
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Disorder  
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Simulation  
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Garnets  
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Entropy  
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica  
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Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2017-05-17T13:52:10Z  
dc.journal.volume
36  
dc.journal.number
1-2  
dc.journal.pagination
42-48  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdan  
dc.description.fil
Fil: Allan, N. L.. University of Bristol; Reino Unido  
dc.description.fil
Fil: Barrera, Gustavo Daniel. Universidad Nacional de la Patagonia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Centro Nacional Patagónico; Argentina  
dc.description.fil
Fil: Lavrentiev, M. Yu. Culham Science Centre; Reino Unido  
dc.description.fil
Fil: Freeman, C. L. University of Bristol; Reino Unido  
dc.description.fil
Fil: Todorov, I. T.. CLRC Daresbury Laboratory; Reino Unido  
dc.description.fil
Fil: Purton, J. A.. CLRC Daresbury Laboratory; Reino Unido  
dc.journal.title
Computational Materials Science  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.commatsci.2004.12.083  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927025605001990