An integrated approach for structural characterization of complex solid state electrolytes: The case of lithium lanthanum titanate

Journal of Materials Chemistry A

Volumn 2, Issue 7, 2014, Pages 2418-2426

  Cheng, Y Q ^a   Bi, Z H ^a   Huq, A ^a   Feygenson, M ^a   Bridges, C A ^a   Paranthaman, M P ^a   Sumpter, B G ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; COHERENT BOUNDARIES; CORRELATION LENGTH SCALE; ELECTROLYTE MATERIAL; FIRST-PRINCIPLES SIMULATIONS; LITHIUM LANTHANUM TITANATE; NANOSCALE STRUCTURE; STRUCTURAL CHARACTERIZATION;

MOLECULAR DYNAMICS; SOLID ELECTROLYTES; TOPOLOGY;

INTEGRATED CONTROL;

EID: 84892839951     PISSN: 20507488     EISSN: 20507496     Source Type: Journal    
DOI: 10.1039/c3ta14433j     Document Type: Article

References (42)

1. N. Kamaya K. Homma Y. Yamakawa M. Hirayama R. Kanno M. Yonemura T. Kamiyama Y. Kato S. Hama K. Kawamoto A. Mitsui A lithium superionic conductor Nat. Mater. 2011 10 682
2. E. D. Wachsman K. T. Lee Lowering the temperature of solid oxide fuel cells Science 2011 334 935
3. J. F. M. Oudenhoven L. Baggetto P. H. L. Notten All-solid-state lithium-ion microbatteries: A review of various three-dimensional concepts Adv. Energy Mater. 2011 1 10
4. P. Knauth Inorganic solid Li ion conductors: An overview Solid State Ionics 2009 180 911
5. A. S. Stramare V. Thangadurai W. Weppner Lithium lanthanum titanates: A review Chem. Mater. 2003 15 3974
6. 3 from fundamentals to application Solid State Ionics 2008 179 9
7. T. Egami and S. J. L. Billinge, Underneath the Bragg peaks: structural analysis of complex materials, Elsevier, Amsterdam, 2nd edn, 2012
8. S. J. L. Billinge I. Levin The problem with determining atomic structure at the nanoscale Science 2007 316 561
9. 3 (LLTO) solid electrolyte by neutron diffraction J. Mater. Chem. 2007 17 1300
10. 3 lithium ion conducting perovskite Chem. Mater. 2006 18 2411
11. 3 deduced from powder neutron diffraction experiments Chem. Mater. 2005 17 2404
12. 3. A neutron diffraction study J. Solid State Chem. 2004 177 1157
13. 3 J. Am. Chem. Soc. 2005 127 3491
14. 3 perovskites Solid State Ionics 2006 177 3037
15. + cations in the fast Li-cation conductor perovskite Angew. Chem. Int. Ed. 2000 39 619
16. 3 oxides: An example of the complementary use of electron diffraction and microscopy and synchrotron x-ray diffraction to study complex materials J. Am. Chem. Soc. 2004 126 3587
17. S. García-Martín U. Amador A. Morata-Orrantia J. Rodríguez-Carvajal M. Á Alario-Franco, Structure, microstructure, composition and properties of lanthanum lithium titanates and some substituted analogues Z. Anorg. Allg. Chem. 2009 635 2363
18. 3 J. Mater. Chem. 2011 21 10195
19. K. Ohara Y. Kawakita L. Pusztai L. Temleitner S. Kohara N. Inoue S. Takeda Structural disorder in lithium lanthanum titanate: the basis of superionic conduction J. Phys.: Condens. Matter 2010 22 404203
20. + ion diffusion mechanisms in LLTO Solid State Ionics 2011 183 1
21. 3 Chem. Mater. 2002 14 3930
22. 3 by ab initio simulations J. Phys. Chem. C 2008 112 11068
23. M. Catti First-principles modeling of lithium ordering in the LLTO superionic conductor Chem. Mater. 2007 19 3963
24. 3 predicted by first-principles density functional calculation with cluster expansion and Monte Carlo simulation J. Ceram. Soc. Jpn. 2009 117 911
25. 3 (LLTO) ionic conductor by theoretical simulations J. Phys.: Conf. Ser. 2008 117 012008
26. J. Rodríguez-Carvajal Recent advances in magnetic structure determination by neutron powder diffraction Physica B: Condens. Matter 1993 192 55
27. C. L. Farrow P. Juhás J. W. Liu D. Bryndin E. S. Božin J. Bloch Th. Proffen S. J. L. Billinge PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals J. Phys.: Condens. Matter 2007 19 335219
28. G. Kresse J. Furthmüller Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 1996 6 15
29. P. E. Blöchl Projector augmented-wave method Phys. Rev. B: Condens. Matter Mater. Phys. 1994 50 17953
30. J. P. Perdew K. Burke M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 1996 77 3865
31. C. J. Howard Z. Zhang Structure for perovskites with layered ordering of A-site cations Acta Crystallogr., Sect. B: Struct. Sci. 2004 60 249
32. B. S. Guiton P. K. Davies Nano-chessboard superlattices formed by spontaneous phase separation in oxides Nat. Mater. 2007 6 586
33. D. I. Woodward I. M. Reaney Electron diffraction of tilted perovskites Acta Crystallogr., Sect. B: Struct. Sci. 2005 61 387
34. 3 (x∼0.1) produced by a melt process J. Electron Microsc. 2007 56 225
35. 3 nano-checkerboard superlattices Chem. Mater. 2008 20 2860
36. B. S. Guiton P. K. Davies Spontaneous compositional nanopatterning in Li-containing perovskite oxides J. Am. Chem. Soc. 2008 130 17168
37. 6 Chem. Mater. 2011 23 163
38. 6 Inorg. Chem. 2012 51 4007
39. A. M. Glazer The classification of tilted octahedra in perovskites Acta Crystallogr., Sect. B: Struct. Sci. 1972 28 3384
40. J. Rodríguez-Carvajal IV Congreso de la Sociedad Mexicana de Cristalografía, Morelia, Michoacan, México Libro de Resúmenes 2003 66-75
41. L. Malavasi Total scattering investigation of materials for clean energy applications: The importance of the local structure Dalton Trans. 2011 40 3777
42. G. King P. M. Woodward Cation ordering in perovskites J. Mater. Chem. 2010 20 5785