Perspective: Role of structure prediction in materials discovery and design
Materials informatics owes much to bioinformatics and the Materials Genome Initiative has been inspired by the Human Genome Project. But there is more to bioinformatics than genomes, and the same is true for materials informatics. Here we describe the rapidly expanding role of searching for structur...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2016-05-01
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| Series: | APL Materials |
| Online Access: | http://dx.doi.org/10.1063/1.4949361 |
| _version_ | 1818325436788113408 |
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| author | Richard J. Needs Chris J. Pickard |
| author_facet | Richard J. Needs Chris J. Pickard |
| author_sort | Richard J. Needs |
| collection | DOAJ |
| description | Materials informatics owes much to bioinformatics and the Materials Genome Initiative has been inspired by the Human Genome Project. But there is more to bioinformatics than genomes, and the same is true for materials informatics. Here we describe the rapidly expanding role of searching for structures of materials using first-principles electronic-structure methods. Structure searching has played an important part in unraveling structures of dense hydrogen and in identifying the record-high-temperature superconducting component in hydrogen sulfide at high pressures. We suggest that first-principles structure searching has already demonstrated its ability to determine structures of a wide range of materials and that it will play a central and increasing part in materials discovery and design. |
| first_indexed | 2024-12-13T11:44:27Z |
| format | Article |
| id | doaj.art-7d6cc8eec31346df890fa709f13f267a |
| institution | Directory Open Access Journal |
| issn | 2166-532X |
| language | English |
| last_indexed | 2024-12-13T11:44:27Z |
| publishDate | 2016-05-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | APL Materials |
| spelling | doaj.art-7d6cc8eec31346df890fa709f13f267a2022-12-21T23:47:32ZengAIP Publishing LLCAPL Materials2166-532X2016-05-0145053210053210-1410.1063/1.4949361013693APMPerspective: Role of structure prediction in materials discovery and designRichard J. Needs0Chris J. Pickard1Theory of Condensed Matter Group, Cavendish Laboratory, J J Thomson Avenue, Cambridge CB3 0HE, United KingdomDepartment of Materials Science & Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, United KingdomMaterials informatics owes much to bioinformatics and the Materials Genome Initiative has been inspired by the Human Genome Project. But there is more to bioinformatics than genomes, and the same is true for materials informatics. Here we describe the rapidly expanding role of searching for structures of materials using first-principles electronic-structure methods. Structure searching has played an important part in unraveling structures of dense hydrogen and in identifying the record-high-temperature superconducting component in hydrogen sulfide at high pressures. We suggest that first-principles structure searching has already demonstrated its ability to determine structures of a wide range of materials and that it will play a central and increasing part in materials discovery and design.http://dx.doi.org/10.1063/1.4949361 |
| spellingShingle | Richard J. Needs Chris J. Pickard Perspective: Role of structure prediction in materials discovery and design APL Materials |
| title | Perspective: Role of structure prediction in materials discovery and design |
| title_full | Perspective: Role of structure prediction in materials discovery and design |
| title_fullStr | Perspective: Role of structure prediction in materials discovery and design |
| title_full_unstemmed | Perspective: Role of structure prediction in materials discovery and design |
| title_short | Perspective: Role of structure prediction in materials discovery and design |
| title_sort | perspective role of structure prediction in materials discovery and design |
| url | http://dx.doi.org/10.1063/1.4949361 |
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