First-Principles Grain Boundary Formation in the Cathode Material LiFePO4

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First-Principles Grain Boundary Formation in the Cathode Material LiFePO4 ( first-principles-grain-boundary-formation-the-cathode-materi )

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Condens. Matter 2019, 4, 80 12 of 12 34. Puska, M.J.; Nieminen, R.M. Defect spectroscopy with positrons: a general calculational method. J. Phys. F Met. Phys. 1983, 13, 333–346. [CrossRef] 35. Premila, M.; Abhaya, S.; Rajaraman, R.; Ravindran, T.R.; Amarendra, G.; Sundar, C.S. Probing the local structural changes across the amorphous to crystalline transition in iron phosphate glass: Positron annihilation and micro Raman studies. J. Non-Cryst. Solids 2012, 358, 1014–1018. [CrossRef] 36. Sun, J.; Ruzsinszky, A.; Perdew, J.P. Strongly constrained and appropriately normed semilocal density functional. Phys. Rev. Lett. 2015, 115, 036402. [CrossRef] 37. Guo, H.; Song, X.; Zhuo, Z.; Hu, J.; Liu, T.; Duan, Y.; Zheng, J.; Chen, Z.; Yang, W.; Amine, K.; et al. Storage and effective migration of Li-ion for defected β-LiFePO4 phase nanocrystals. Nano Lett. 2016, 16, 601–608. [CrossRef] [PubMed] 38. Gu, M.; Shi, W.; Zheng, J.; Yan, P.; Zhang, J.; Wang, C. Probing the failure mechanism of nanoscale LiFePO4 for Li-ion batteries. Appl. Phys. Lett. 2015, 106, 203902. [CrossRef] © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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