Multiscale simulations of li ion conductivity in solid electrolyte

Journal of Physical Chemistry Letters

Volumn 2, Issue 18, 2011, Pages 2352-2356

  Sushko, Maria L ^a   Rosso, Kevin M ^a   Zhang, Ji Guang ^a   Liu, Jun ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIC PRINCIPLES; DIFFUSION PATHWAYS; ELECTRON CONDUCTIVITY; ELECTRON TRANSPORT; HIGH-TEMPERATURE REGIME; ION CONDUCTIVITIES; LI METAL; MICROMETER SCALE; MULTI-SCALE SIMULATION; MULTISCALE MODELS; OXYNITRIDES; THREE-DIMENSIONAL MODEL;

IONS; LITHIUM; NITRIDES; PHOSPHORUS; THREE DIMENSIONAL;

SOLID ELECTROLYTES;

EID: 80052832896     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz201032w     Document Type: Article

References (24)

1. 4 Based Li-Ion Composite Cathodes Using a Multi-Scale Approach Comput. Mater. Sci. 2011, 50, 871-879
2. 4 Electrodes Using a Multiscale Mathematical Model J. Electrochem. Soc. 2010, 157, A830-A840
3. Srinivasan, V.; Newman, J. Discharge Model for the Lithium Iron-Phosphate Electrode J. Electrochem. Soc. 2004, 151, A1517-A1529
4. W. N., E; Engquist, B.; Huang, Z. Y. Heterogeneous Multiscale Method: A General Methodology for Multiscale Modeling Phys. Rev. B 2003, 67, 092101
5. Kim, J. H.; Liu, W. K.; Lee, C. Multi-Scale Solid Oxide Fuel Cell Materials Modeling Comput. Mech. 2009, 44, 683-703
6. Guyer, J. E.; Boettinger, W. J.; Warren, J. A.; McFadden, G. B. Phase Field Modeling of Electrochemistry. I. Equilibrium Phys. Rev. E 2004, 69, 021603
7. Guyer, J. E.; Boettinger, W. J.; Warren, J. A.; McFadden, G. B. Phase Field Modeling of Electrochemistry. II. Kinetics Phys. Rev. E 2004, 69, 021604
8. Catlow, C. R. A.; Guo, Z. X.; Miskufova, M.; Shevlin, S. A.; Smith, A. G. H.; Sokol, A. A.; Walsh, A.; Wilson, D. J.; Woodley, S. M. Advances in Computational Studies of Energy Materials Philos. Trans. R. Soc. London, Ser. A 2010, 368, 3379-3456
9. Ceder, G.; Chiang, Y. M.; Sadoway, D. R.; Aydinol, M. K.; Jang, Y. I.; Huang, B. Identification of Cathode Materials for Lithium Batteries Guided by First-Principles Calculations Nature 1998, 392, 694-696 (Pubitemid 28207784)
10. Ceder, G. Opportunities and Challenges for First-Principles Materials Design and Applications to Li Battery Materials MRS Bull. 2010, 35, 693-701
11. 2 Nanoparticles J. Phys. Chem. Lett. 2010, 1, 1967-1972
12. 2 Nanoparticles J. Phys. Chem. C 2010, 114, 20277-20283
13. Bates, J. B.; Dudney, N. J.; Gruzalski, G. R.; Zuhr, R. A.; Choudhury, A.; Luck, C. F.; Robertson, J. D. Electrical-Properties of Amorphous Lithium Electrolyte Thin-Films Solid State Ionics 1992, 53-6, 647-654
14. Bates, J. B.; Gruzalski, G. R.; Dudney, N. J.; Luck, C. F.; Yu, X. H. Rechargeable Thin-Film Lithium Batteries Solid State Ionics 1994, 70, 619-628
15. 4 Structure J. Solid State Chem. 1995, 115, 313-323
16. Bates, J. B.; Dudney, N. J.; Neudecker, B.; Ueda, A.; Evans, C. D. Thin-Film Lithium and Lithium-Ion Batteries Solid State Ionics 2000, 135, 33-45 (Pubitemid 32028930)
17. Patil, A.; Patil, V.; Shin, D. W.; Choi, J. W.; Paik, D. S.; Yoon, S. J. Issue and Challenges Facing Rechargeable Thin Film Lithium Batteries Mater. Res. Bull. 2008, 43, 1913-1942
18. 4 J. Electrochem. Soc. 2007, 154, A999-A1004
19. Wang, B.; Kwak, B. S.; Sales, B. C.; Bates, J. B. Ionic Conductivities and Structure of Lithium Phosphorus Oxynitride Glasses J. Non-Cryst. Solids 1995, 183, 297-306
20. Sushko, M. L.; Liu, J. Structural Rearrangements in Self-Assembled Surfactant Layers at Surfaces J. Phys. Chem. B 2010, 114, 3847-3854
21. Yu, Y. X.; Wu, J. Z. Structures of Hard-Sphere Fluids from a Modified Fundamental-Measure Theory J. Chem. Phys. 2002, 117, 10156-10164
22. 2 Polymorphs J. Phys. Chem. C 2009, 113, 20998-21007
23. Fu, Z. W.; Liu, W. Y.; Li, C. L.; Qin, Q. Z.; Yao, Y.; Lu, F. High-K Lithium Phosphorous Oxynitride Thin Films Appl. Phys. Lett. 2003, 83, 5008-5010
24. Kurnikova, M. G.; Coalson, R. D.; Graf, P.; Nitzan, A. A Lattice Relaxation Algorithm for Three-Dimensional Poisson-Nernst-Planck Theory with Application to Ion Transport through the Gramicidin a Channel Biophys. J. 1999, 76, 642-656 (Pubitemid 29264548)