Oxide potentials from ab initio molecular dynamics: An assessment of their transferability
The potentials to transfer equally well between chemically similar systems, according to well-defined, physically motivated rules involving ion radii and polarizabilities were shown. These scaling rules allow one to transmute a potential for a given element in order to obtain a very reasonable first...
| Main Authors: | , |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
2003
|
| _version_ | 1797104341447868416 |
|---|---|
| author | Aguado, A Madden, P |
| author_facet | Aguado, A Madden, P |
| author_sort | Aguado, A |
| collection | OXFORD |
| description | The potentials to transfer equally well between chemically similar systems, according to well-defined, physically motivated rules involving ion radii and polarizabilities were shown. These scaling rules allow one to transmute a potential for a given element in order to obtain a very reasonable first-order description of interactions in a different, related material. In addition, it was shown that the potentials to transfer equally well between chemically similar systems physically motivated rules involving ion radii and polarizabilities. |
| first_indexed | 2024-03-07T06:32:26Z |
| format | Journal article |
| id | oxford-uuid:f6764c28-6194-4454-bbc6-71ef48c0efaa |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T06:32:26Z |
| publishDate | 2003 |
| record_format | dspace |
| spelling | oxford-uuid:f6764c28-6194-4454-bbc6-71ef48c0efaa2022-03-27T12:35:14ZOxide potentials from ab initio molecular dynamics: An assessment of their transferabilityJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:f6764c28-6194-4454-bbc6-71ef48c0efaaEnglishSymplectic Elements at Oxford2003Aguado, AMadden, PThe potentials to transfer equally well between chemically similar systems, according to well-defined, physically motivated rules involving ion radii and polarizabilities were shown. These scaling rules allow one to transmute a potential for a given element in order to obtain a very reasonable first-order description of interactions in a different, related material. In addition, it was shown that the potentials to transfer equally well between chemically similar systems physically motivated rules involving ion radii and polarizabilities. |
| spellingShingle | Aguado, A Madden, P Oxide potentials from ab initio molecular dynamics: An assessment of their transferability |
| title | Oxide potentials from ab initio molecular dynamics: An assessment of their transferability |
| title_full | Oxide potentials from ab initio molecular dynamics: An assessment of their transferability |
| title_fullStr | Oxide potentials from ab initio molecular dynamics: An assessment of their transferability |
| title_full_unstemmed | Oxide potentials from ab initio molecular dynamics: An assessment of their transferability |
| title_short | Oxide potentials from ab initio molecular dynamics: An assessment of their transferability |
| title_sort | oxide potentials from ab initio molecular dynamics an assessment of their transferability |
| work_keys_str_mv | AT aguadoa oxidepotentialsfromabinitiomoleculardynamicsanassessmentoftheirtransferability AT maddenp oxidepotentialsfromabinitiomoleculardynamicsanassessmentoftheirtransferability |