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Condens. Matter 2019, 4, 80 10 of 12 C2 trap positrons and most likely Li atoms as well. Therefore, this observation supports the hypothesis that both C1 and C2 lead to inhomogeneous Li distributions producing stresses and damages inside the cathode of LIBs. For the sake of completeness, it should also be mentioned that Lachal et al. [9] employed a chemical delithiation procedure, whereas in real LIBs, electrochemical processes take place during delithiation, which might affect the GB behavior in a somewhat different way. In order to proceed with the Li diffusion study in the GB examined, we intend to improve the FP Σ 4 GB properties, e.g., by putting a few cations (Li or Fe) at the interfaces or shifting slightly the interface plane to become occupied by Fe cations. One could also attempt to relax a Σ 3 GB, despite its poor coincidence properties. Independently, we plan to explore how the choice of exchange–correlation functional may influence the results of GB studies in LFP and FP materials. Specifically, GGA + U [33] and SCAN [36] functionals will be tested. Upon refining the characteristics of the examined FP GB, the affinity of Li to the GBs in LFP and FP will be checked to see the preferred Li ion position. As a next step, an ab initio molecular dynamics study will be undertaken. The Li diffusion mechanism is of primary interest—that is, whether Li ions can move just via one-dimensional channels along the [010] direction, or whether an interstitial mechanism is involved, or other cation vacancies are needed for Li to move [37]. Such a study should help to answer the question of how the GBs in LFP can affect the Li ion transport, and especially if they can block it. In this way, DFT calculations and simulations provide a solid foundation to understanding GB formation and the impact of this effect on the impedance and state of health of the battery [38]. Therefore, the current preparatory study motivates future research focusing on important GB issues affecting the battery performance and aging. Author Contributions: Conceptualization, J.K. and B.B.; Methodology, J.K.; Computations, A.P. and J.K.; validation, J.K.; Writing—review and editing, J.K., A.P., and B.B. Funding: J.K. was partially supported by the Czech Republic’s Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project “IT4Innovations National Supercomputing Center–LM2015070”. J.K. also appreciates the support by the Czech Science Foundation under project 17-17016S. B.B. acknowledges support from the COST Action CA16218. Acknowledgments: The authors wish to acknowledge the CSC—IT Center for Science, Finland for computational resources. Conflicts of Interest: The authors declare no conflict of interest. References and Notes 1. Padhi, A.K.; Nanjundaswamy, K.S.; Goodenough, J.B. Phospho-olivines as positive-electrode materials for rechargeable lithium batteries. J. Electrochem. Soc. 1997, 144, 1188–1194. [CrossRef] 2. Streltsov, V.A.; Belokoneva, E.L.; Tsirelson, V.G.; Hansen, N.K. Multipole analysis of the electron density in triphylite, LiFePO4, using X-ray diffraction data. Acta Crystallogr. B 1993, 49, 147–153. [CrossRef] 3. Liu, X.; Liu, J.; Qiao, R.; Yu, Y.; Li, H.; Suo, L.; Hu, Y.-s.; Chuang, Y.-D.; Shu, G.; Chou, F.; et al. Phase transformation and lithiation effect on electronic structure of LixFePO4: An in-depth study by soft x-ray and simulations. J. Am. Chem. Soc. 2012, 134, 13708–13715. [CrossRef] [PubMed] 4. Lim, J.; Li, Y.; Alsem, D.H.; So, H.; Lee, S.C.; Bai, P.; Cogswell, D.A.; Liu, X.; Jin, N.; Yu, Y.-s.; et al. Origin and hysteresis of lithium compositional spatiodynamics within battery primary particles. Science 2016, 353, 566–571. [CrossRef] [PubMed] 5. Liu, X.; Wang, Y.J.; Barbiellini, B.; Hafiz, H.; Basak, S.; Liu, J.; Richardson, T.; Shu, G.; Chou, F.; Weng, T.-C.; et al. Why LiFePO4 is a safe battery electrode: Coulomb repulsion induced electron-state reshuffling upon lithiation. Phys. Chem. Chem. Phys. 2015, 17, 26369–26377. [CrossRef] [PubMed] 6. Hafiz, H.; Suzuki, K.; Barbiellini, B.; Orikasa, Y.; Callewaert, V.; Kaprzyk, S.; Itou, M.; Yamamoto, K.; Yamada, R.; Yamamoto, Y.; et al. Visualizing redox orbitals and their potentials in advanced lithium-ion battery materials using high-resolution x-ray Compton scattering. Sci. Adv. 2017, 3, e1700971. [CrossRef] [PubMed] 7. Huang, W.; Marcelli, A.; Xia, D. Application of synchrotron radiation technologies to electrode materials for Li- and Na-ion batteries. Adv. Energy Mater. 2017, 7, 1700460. [CrossRef]PDF Image | First-Principles Grain Boundary Formation in the Cathode Material LiFePO4
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