From the computer to the laboratory: materials discovery and design using first-principles calculations
The development of new technological materials has historically been a difficult and time-consuming task. The traditional role of computation in materials design has been to better understand existing materials. However, an emerging paradigm for accelerated materials discovery is to design new compo...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
Springer US
2016
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| Online Access: | http://hdl.handle.net/1721.1/105384 |
| _version_ | 1826198957648248832 |
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| author | Hautier, Geoffroy Jain, Anubhav Ong, Shyue Ping |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Hautier, Geoffroy Jain, Anubhav Ong, Shyue Ping |
| author_sort | Hautier, Geoffroy |
| collection | MIT |
| description | The development of new technological materials has historically been a difficult and time-consuming task. The traditional role of computation in materials design has been to better understand existing materials. However, an emerging paradigm for accelerated materials discovery is to design new compounds in silico using first-principles calculations, and then perform experiments on the computationally designed candidates. In this paper, we provide a review of ab initio computational materials design, focusing on instances in which a computational approach has been successfully applied to propose new materials of technological interest in the laboratory. Our examples include applications in renewable energy, electronic, magnetic and multiferroic materials, and catalysis, demonstrating that computationally guided materials design is a broadly applicable technique. We then discuss some of the common features and limitations of successful theoretical predictions across fields, examining the different ways in which first-principles calculations can guide the final experimental result. Finally, we present a future outlook in which we expect that new models of computational search, such as high-throughput studies, will play a greater role in guiding materials advancements. |
| first_indexed | 2024-09-23T11:12:31Z |
| format | Article |
| id | mit-1721.1/105384 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T11:12:31Z |
| publishDate | 2016 |
| publisher | Springer US |
| record_format | dspace |
| spelling | mit-1721.1/1053842022-10-01T02:03:00Z From the computer to the laboratory: materials discovery and design using first-principles calculations Hautier, Geoffroy Jain, Anubhav Ong, Shyue Ping Massachusetts Institute of Technology. Department of Materials Science and Engineering Ong, Shyue Ping The development of new technological materials has historically been a difficult and time-consuming task. The traditional role of computation in materials design has been to better understand existing materials. However, an emerging paradigm for accelerated materials discovery is to design new compounds in silico using first-principles calculations, and then perform experiments on the computationally designed candidates. In this paper, we provide a review of ab initio computational materials design, focusing on instances in which a computational approach has been successfully applied to propose new materials of technological interest in the laboratory. Our examples include applications in renewable energy, electronic, magnetic and multiferroic materials, and catalysis, demonstrating that computationally guided materials design is a broadly applicable technique. We then discuss some of the common features and limitations of successful theoretical predictions across fields, examining the different ways in which first-principles calculations can guide the final experimental result. Finally, we present a future outlook in which we expect that new models of computational search, such as high-throughput studies, will play a greater role in guiding materials advancements. 2016-11-21T19:09:22Z 2016-11-21T19:09:22Z 2012-05 2012-01 2016-08-18T15:42:38Z Article http://purl.org/eprint/type/JournalArticle 0022-2461 1573-4803 http://hdl.handle.net/1721.1/105384 Hautier, Geoffroy, Anubhav Jain, and Shyue Ping Ong. “From the Computer to the Laboratory: Materials Discovery and Design Using First-Principles Calculations.” Journal of Materials Science 47.21 (2012): 7317–7340. en http://dx.doi.org/10.1007/s10853-012-6424-0 Journal of Materials Science Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. Springer Science+Business Media, LLC application/pdf Springer US Springer US |
| spellingShingle | Hautier, Geoffroy Jain, Anubhav Ong, Shyue Ping From the computer to the laboratory: materials discovery and design using first-principles calculations |
| title | From the computer to the laboratory: materials discovery and design using first-principles calculations |
| title_full | From the computer to the laboratory: materials discovery and design using first-principles calculations |
| title_fullStr | From the computer to the laboratory: materials discovery and design using first-principles calculations |
| title_full_unstemmed | From the computer to the laboratory: materials discovery and design using first-principles calculations |
| title_short | From the computer to the laboratory: materials discovery and design using first-principles calculations |
| title_sort | from the computer to the laboratory materials discovery and design using first principles calculations |
| url | http://hdl.handle.net/1721.1/105384 |
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