| Chapter title |
Crystal Structure Prediction and Its Application in Earth and Materials Sciences
|
|---|---|
| Chapter number | 508 |
| Book title |
Prediction and Calculation of Crystal Structures
|
| Published in |
Topics in current chemistry, February 2014
|
| DOI | 10.1007/128_2013_508 |
| Pubmed ID | |
| Book ISBNs |
978-3-31-905773-6, 978-3-31-905774-3
|
| Authors |
Qiang Zhu, Artem R. Oganov, Xiang-Feng Zhou, Zhu, Qiang, Oganov, Artem R., Zhou, Xiang-Feng |
| Editors |
Sule Atahan-Evrenk, Alan Aspuru-Guzik |
| Abstract |
Evolutionary algorithms, based on physically motivated forms of variation operators and local optimization, proved to be a powerful approach in determining the crystal structure of materials. This review summarized the recent progress of the USPEX method as a tool for crystal structure prediction. In particular, we highlight the methodology in (1) prediction of molecular crystal structures and (2) variable-composition structure predictions, and their applications to a series of systems, including Mg(BH4)2, Xe-O, Mg-O compounds, etc. We demonstrate that this method has a wide field of applications in both computational materials design and studies of matter at extreme conditions. |
Mendeley readers
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 1 | 2% |
| Unknown | 42 | 98% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 14 | 33% |
| Researcher | 9 | 21% |
| Student > Master | 5 | 12% |
| Professor | 4 | 9% |
| Student > Doctoral Student | 1 | 2% |
| Other | 5 | 12% |
| Unknown | 5 | 12% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 13 | 30% |
| Physics and Astronomy | 10 | 23% |
| Materials Science | 9 | 21% |
| Agricultural and Biological Sciences | 1 | 2% |
| Earth and Planetary Sciences | 1 | 2% |
| Other | 4 | 9% |
| Unknown | 5 | 12% |