Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO
Transferable potential models of the interactions in CaO, SrO, and BaO can be obtained by fitting to ab initio forces and stresses, provided that the functional form of the model is flexible enough to separately represent each of the components of the interaction energy. In this sense, it is shown t...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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2003
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| _version_ | 1826299298117058560 |
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| author | Aguado, A Bernasconi, L Madden, P |
| author_facet | Aguado, A Bernasconi, L Madden, P |
| author_sort | Aguado, A |
| collection | OXFORD |
| description | Transferable potential models of the interactions in CaO, SrO, and BaO can be obtained by fitting to ab initio forces and stresses, provided that the functional form of the model is flexible enough to separately represent each of the components of the interaction energy. In this sense, it is shown that it is essential to include cation polarization and short-range cation deformation effects in order to obtain potentials with good transferability properties. In addition, it is shown that omission of some effects is a good approximation for these materials, at least for bulk phases and the wide pressure and temperature ranges explored. |
| first_indexed | 2024-03-07T04:59:47Z |
| format | Journal article |
| id | oxford-uuid:d7e45d48-c483-4f7e-8909-955d55364d34 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T04:59:47Z |
| publishDate | 2003 |
| record_format | dspace |
| spelling | oxford-uuid:d7e45d48-c483-4f7e-8909-955d55364d342022-03-27T08:44:15ZInterionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaOJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:d7e45d48-c483-4f7e-8909-955d55364d34EnglishSymplectic Elements at Oxford2003Aguado, ABernasconi, LMadden, PTransferable potential models of the interactions in CaO, SrO, and BaO can be obtained by fitting to ab initio forces and stresses, provided that the functional form of the model is flexible enough to separately represent each of the components of the interaction energy. In this sense, it is shown that it is essential to include cation polarization and short-range cation deformation effects in order to obtain potentials with good transferability properties. In addition, it is shown that omission of some effects is a good approximation for these materials, at least for bulk phases and the wide pressure and temperature ranges explored. |
| spellingShingle | Aguado, A Bernasconi, L Madden, P Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO |
| title | Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO |
| title_full | Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO |
| title_fullStr | Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO |
| title_full_unstemmed | Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO |
| title_short | Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO |
| title_sort | interionic potentials from ab initio molecular dynamics the alkaline earth oxides cao sro and bao |
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