TY - JOUR
T1 - Tetrahedron-tiling method for crystal structure prediction
AU - Hong, Qi Jun
AU - Yasi, Joseph
AU - Van De Walle, Axel
N1 - Funding Information:
We thank Drs. Min Yu and Dallas Trinkle for providing EDM code for DFT-EDM calculations. This research was supported by NSF under Grant No. DMR-1154895, by ONR under Grants No. N00014-14-1-0055 and No. N00014-17-1-2202, and by Brown University through the use of the facilities at its Center for Computation and Visualization. This work uses the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant No. ACI-1548562.
Publisher Copyright:
© 2017 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.
PY - 2017/7/17
Y1 - 2017/7/17
N2 - Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal structure prediction remains a challenging problem that demands large computational resources. Here we propose an efficient approach for first-principles crystal structure prediction. The new method explores and finds crystal structures by tiling together elementary tetrahedra that are energetically favorable and geometrically matching each other. This approach has three distinguishing features: a favorable building unit, an efficient calculation of local energy, and a stochastic Monte Carlo simulation of crystal growth. By applying the method to the crystal structure prediction of various materials, we demonstrate its validity and potential as a promising alternative to current methods.
AB - Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal structure prediction remains a challenging problem that demands large computational resources. Here we propose an efficient approach for first-principles crystal structure prediction. The new method explores and finds crystal structures by tiling together elementary tetrahedra that are energetically favorable and geometrically matching each other. This approach has three distinguishing features: a favorable building unit, an efficient calculation of local energy, and a stochastic Monte Carlo simulation of crystal growth. By applying the method to the crystal structure prediction of various materials, we demonstrate its validity and potential as a promising alternative to current methods.
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U2 - 10.1103/PhysRevMaterials.1.020801
DO - 10.1103/PhysRevMaterials.1.020801
M3 - Article
AN - SCOPUS:85059542591
SN - 2475-9953
VL - 1
JO - Physical Review Materials
JF - Physical Review Materials
IS - 2
M1 - 020801
ER -