The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation
A genetic algorithm has been used to generate plausible crystal structures from the knowledge of only the unit cell dimensions and constituent elements. We successfully generate 38 known binary oxides and various known ternary oxides with the Perovskite, Pyrochlore and Spinel structures, from starti...
| Main Authors: | , , , |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
1999
|
| _version_ | 1826262375316062208 |
|---|---|
| author | Woodley, S Battle, P Gale, J Catlow, C |
| author_facet | Woodley, S Battle, P Gale, J Catlow, C |
| author_sort | Woodley, S |
| collection | OXFORD |
| description | A genetic algorithm has been used to generate plausible crystal structures from the knowledge of only the unit cell dimensions and constituent elements. We successfully generate 38 known binary oxides and various known ternary oxides with the Perovskite, Pyrochlore and Spinel structures, from starting configurations which include no knowledge of the atomic arrangement in the unit cell. The quality of the structures is initially assessed using a cost function which is based on the bond valence model with a number of refinements. The lattice energy, based on the Born model of a solid, is minimised using a local optimiser for the more plausible candidate structures. The method has been implemented within the computational package GULP. An extensive collection of Buckingham potential parameters for use in such simulations on metal oxides is also tabulated. |
| first_indexed | 2024-03-06T19:35:26Z |
| format | Journal article |
| id | oxford-uuid:1ee3185e-359e-48db-a7b2-1c6f9df55706 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T19:35:26Z |
| publishDate | 1999 |
| record_format | dspace |
| spelling | oxford-uuid:1ee3185e-359e-48db-a7b2-1c6f9df557062022-03-26T11:18:49ZThe prediction of inorganic crystal structures using a genetic algorithm and energy minimisationJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:1ee3185e-359e-48db-a7b2-1c6f9df55706EnglishSymplectic Elements at Oxford1999Woodley, SBattle, PGale, JCatlow, CA genetic algorithm has been used to generate plausible crystal structures from the knowledge of only the unit cell dimensions and constituent elements. We successfully generate 38 known binary oxides and various known ternary oxides with the Perovskite, Pyrochlore and Spinel structures, from starting configurations which include no knowledge of the atomic arrangement in the unit cell. The quality of the structures is initially assessed using a cost function which is based on the bond valence model with a number of refinements. The lattice energy, based on the Born model of a solid, is minimised using a local optimiser for the more plausible candidate structures. The method has been implemented within the computational package GULP. An extensive collection of Buckingham potential parameters for use in such simulations on metal oxides is also tabulated. |
| spellingShingle | Woodley, S Battle, P Gale, J Catlow, C The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation |
| title | The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation |
| title_full | The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation |
| title_fullStr | The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation |
| title_full_unstemmed | The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation |
| title_short | The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation |
| title_sort | prediction of inorganic crystal structures using a genetic algorithm and energy minimisation |
| work_keys_str_mv | AT woodleys thepredictionofinorganiccrystalstructuresusingageneticalgorithmandenergyminimisation AT battlep thepredictionofinorganiccrystalstructuresusingageneticalgorithmandenergyminimisation AT galej thepredictionofinorganiccrystalstructuresusingageneticalgorithmandenergyminimisation AT catlowc thepredictionofinorganiccrystalstructuresusingageneticalgorithmandenergyminimisation AT woodleys predictionofinorganiccrystalstructuresusingageneticalgorithmandenergyminimisation AT battlep predictionofinorganiccrystalstructuresusingageneticalgorithmandenergyminimisation AT galej predictionofinorganiccrystalstructuresusingageneticalgorithmandenergyminimisation AT catlowc predictionofinorganiccrystalstructuresusingageneticalgorithmandenergyminimisation |