Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions
The structural and thermodynamic properties of minerals are strongly affected by cation site-ordering processes. We describe methods to determine the main interatomic interactions that drive the ordering process, which are based on parameterizing model Hamiltonians using empirical interatomic potent...
| Egile Nagusiak: | , , , , , , , , |
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| Formatua: | Journal article |
| Hizkuntza: | English |
| Argitaratua: |
2001
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| _version_ | 1826302355513016320 |
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| author | Bosenick, A Dove, M Myers, E Palin, E Sainz-Diaz, C Guiton, B Warren, M Craig, MS Redfern, S |
| author_facet | Bosenick, A Dove, M Myers, E Palin, E Sainz-Diaz, C Guiton, B Warren, M Craig, MS Redfern, S |
| author_sort | Bosenick, A |
| collection | OXFORD |
| description | The structural and thermodynamic properties of minerals are strongly affected by cation site-ordering processes. We describe methods to determine the main interatomic interactions that drive the ordering process, which are based on parameterizing model Hamiltonians using empirical interatomic potentials and/or ab initio quantum mechanics methods. The methods are illustrated by a number of case study examples, including Al/Si ordering in aluminosilicates, Mg/Ca ordering in garnets, simultaneous Al/Si and Mg/Al ordering in pyroxenes, micas and amphiboles, and Mg/Al non-convergent ordering in spinel using only quantum mechanical methods. |
| first_indexed | 2024-03-07T05:46:18Z |
| format | Journal article |
| id | oxford-uuid:e7584a6d-18c1-4baa-a03b-fb62a788521f |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T05:46:18Z |
| publishDate | 2001 |
| record_format | dspace |
| spelling | oxford-uuid:e7584a6d-18c1-4baa-a03b-fb62a788521f2022-03-27T10:37:52ZComputational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutionsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:e7584a6d-18c1-4baa-a03b-fb62a788521fEnglishSymplectic Elements at Oxford2001Bosenick, ADove, MMyers, EPalin, ESainz-Diaz, CGuiton, BWarren, MCraig, MSRedfern, SThe structural and thermodynamic properties of minerals are strongly affected by cation site-ordering processes. We describe methods to determine the main interatomic interactions that drive the ordering process, which are based on parameterizing model Hamiltonians using empirical interatomic potentials and/or ab initio quantum mechanics methods. The methods are illustrated by a number of case study examples, including Al/Si ordering in aluminosilicates, Mg/Ca ordering in garnets, simultaneous Al/Si and Mg/Al ordering in pyroxenes, micas and amphiboles, and Mg/Al non-convergent ordering in spinel using only quantum mechanical methods. |
| spellingShingle | Bosenick, A Dove, M Myers, E Palin, E Sainz-Diaz, C Guiton, B Warren, M Craig, MS Redfern, S Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions |
| title | Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions |
| title_full | Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions |
| title_fullStr | Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions |
| title_full_unstemmed | Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions |
| title_short | Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions |
| title_sort | computational methods for the study of energies of cation distributions applications to cation ordering phase transitions and solid solutions |
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