An Efficient Scheme for Crystal Structure Prediction Based on Structural Motifs

Journal Article · Mon May 15 00:00:00 EDT 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b02486· OSTI ID:1368041

Zhu, Zizhong ^[1]; Wu, Ping ^[2]; Wu, Shunqing ^[1]; Xu, Linhan ^[1]; Xu, Yixu ^[1]; Zhao, Xin ^[3]; Wang, Cai-Zhuang ^[4]; Ho, Kai-Ming ^[2]

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1. Xiamen Univ. (China)
2. Univ. of Science and Technology of China, Hefei (China). International Center for Quantum Design of Functional Materials (ICQD)
3. Iowa State Univ., Ames, IA (United States)
4. Ames Lab., Ames, IA (United States)

An efficient scheme based on structural motifs is proposed for the crystal structure prediction of materials. The key advantage of the present method comes in two fold: first, the degrees of freedom of the system are greatly reduced, since each structural motif, regardless of its size, can always be described by a set of parameters (R, θ, φ) with five degrees of freedom; second, the motifs could always appear in the predicted structures when the energies of the structures are relatively low. Both features make the present scheme a very efficient method for predicting desired materials. The method has been applied to the case of LiFePO₄, an important cathode material for lithium-ion batteries. Numerous new structures of LiFePO₄ have been found, compared to those currently available, available, demonstrating the reliability of the present methodology and illustrating the promise of the concept of structural motifs.

• Research Organization: Ames Lab., Ames, IA (United States)
• Sponsoring Organization: USDOE
• Grant/Contract Number: 2016YFA0202601; 21233004; AC02-07CH11358
• OSTI ID: 1368041
• Report Number(s): IS-J 9356
• Journal Information: Journal of Physical Chemistry. C, Vol. 121, Issue 21; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY