Matches in SemOpenAlex for { <https://semopenalex.org/work/W2091447986> ?p ?o ?g. }
- W2091447986 endingPage "203201" @default.
- W2091447986 startingPage "203201" @default.
- W2091447986 abstract "We review recent theoretical studies on ion diffusion in (Li2O)x(B2O3)1−x compounds and at the interfaces of Li2O :B2O3 nanocomposite. The investigations were performed theoretically using DFT and HF/DFT hybrid methods with VASP and CRYSTAL codes. For the pure compound B2O3, it was theoretically confirmed that the low-pressure phase B2O3–I has space group P3121. For the first time, the structure, stability and electronic properties of various low-index surfaces of trigonal B2O3–I were investigated at the same theoretical level. The (101) surface is the most stable among the considered surfaces. Ionic conductivity was investigated systematically in Li2O, LiBO2, and Li2B4O7 solids and in Li2O:B2O3 nanocomposites by calculating the activation energy (EA) for cation diffusion. The Li+ ion migrates in an almost straight line in Li2O bulk whereas it moves in a zig-zag pathway along a direction parallel to the surface plane in Li2O surfaces. For LiBO2, the migration along the c direction (EA = 0.55 eV) is slightly less preferable than that in the xy plane (EA = 0.43–0.54 eV). In Li2B4O7, the Li+ ion migrates through the large triangular faces of the two nearest oxygen five-vertex polyhedra facing each other where EA is in the range of 0.27–0.37 eV. A two-dimensional model system of the Li2O :B2O3 interface region was created by the combination of supercells of the Li2O (111) surface and the B2O3 (001) surface. It was found that the interface region of the Li2O :B2O3 nanocomposite is more defective than Li2O bulk, which facilitates the conductivity in this region. In addition, the activation energy (EA ) for local hopping processes is smaller in the Li2O :B2O3 nanocomposite compared to the Li2O bulk. This confirms that the Li2O :B2O3 nanocomposite shows enhanced conductivity along the phase boundary compared to that in the nanocrystalline Li2O." @default.
- W2091447986 created "2016-06-24" @default.
- W2091447986 creator A5004265097 @default.
- W2091447986 creator A5021790746 @default.
- W2091447986 creator A5070243175 @default.
- W2091447986 date "2012-04-27" @default.
- W2091447986 modified "2023-09-25" @default.
- W2091447986 title "The ionic conductivity in lithium-boron oxide materials and its relation to structural, electronic and defect properties: insights from theory" @default.
- W2091447986 cites W133757798 @default.
- W2091447986 cites W1490790582 @default.
- W2091447986 cites W1572632884 @default.
- W2091447986 cites W1610072047 @default.
- W2091447986 cites W1626853528 @default.
- W2091447986 cites W1635347135 @default.
- W2091447986 cites W1663311616 @default.
- W2091447986 cites W1675786093 @default.
- W2091447986 cites W1755163030 @default.
- W2091447986 cites W1851695522 @default.
- W2091447986 cites W1965639405 @default.
- W2091447986 cites W1966125935 @default.
- W2091447986 cites W1968426044 @default.
- W2091447986 cites W1969518649 @default.
- W2091447986 cites W1970127494 @default.
- W2091447986 cites W1970232296 @default.
- W2091447986 cites W1975190973 @default.
- W2091447986 cites W1975610008 @default.
- W2091447986 cites W1976408890 @default.
- W2091447986 cites W1979544533 @default.
- W2091447986 cites W1979662169 @default.
- W2091447986 cites W1980277973 @default.
- W2091447986 cites W1982071728 @default.
- W2091447986 cites W1982653626 @default.
- W2091447986 cites W1987141277 @default.
- W2091447986 cites W1987731664 @default.
- W2091447986 cites W1990807327 @default.
- W2091447986 cites W1991036882 @default.
- W2091447986 cites W1995602185 @default.
- W2091447986 cites W2002695768 @default.
- W2091447986 cites W2006203259 @default.
- W2091447986 cites W2008498887 @default.
- W2091447986 cites W2008748254 @default.
- W2091447986 cites W2010776583 @default.
- W2091447986 cites W2012994009 @default.
- W2091447986 cites W2013762068 @default.
- W2091447986 cites W2014724591 @default.
- W2091447986 cites W2015894699 @default.
- W2091447986 cites W2018793997 @default.
- W2091447986 cites W2019038618 @default.
- W2091447986 cites W2019078719 @default.
- W2091447986 cites W2019887520 @default.
- W2091447986 cites W2021026924 @default.
- W2091447986 cites W2021558917 @default.
- W2091447986 cites W2023109770 @default.
- W2091447986 cites W2023271753 @default.
- W2091447986 cites W2024559516 @default.
- W2091447986 cites W2027049294 @default.
- W2091447986 cites W2029503728 @default.
- W2091447986 cites W2030399737 @default.
- W2091447986 cites W2030717056 @default.
- W2091447986 cites W2032992210 @default.
- W2091447986 cites W2034281717 @default.
- W2091447986 cites W2034908257 @default.
- W2091447986 cites W2034961527 @default.
- W2091447986 cites W2036113194 @default.
- W2091447986 cites W2036730205 @default.
- W2091447986 cites W2036987582 @default.
- W2091447986 cites W2038233066 @default.
- W2091447986 cites W2039124891 @default.
- W2091447986 cites W2041167088 @default.
- W2091447986 cites W2041886850 @default.
- W2091447986 cites W2043398998 @default.
- W2091447986 cites W2044574828 @default.
- W2091447986 cites W2045772992 @default.
- W2091447986 cites W2047524423 @default.
- W2091447986 cites W2048191530 @default.
- W2091447986 cites W2048234452 @default.
- W2091447986 cites W2049079467 @default.
- W2091447986 cites W2052150308 @default.
- W2091447986 cites W2054849722 @default.
- W2091447986 cites W2057310058 @default.
- W2091447986 cites W2057480710 @default.
- W2091447986 cites W2058540341 @default.
- W2091447986 cites W2059421547 @default.
- W2091447986 cites W2061291317 @default.
- W2091447986 cites W2063896053 @default.
- W2091447986 cites W2065869916 @default.
- W2091447986 cites W2066199461 @default.
- W2091447986 cites W2066821459 @default.
- W2091447986 cites W2069952282 @default.
- W2091447986 cites W2070055186 @default.
- W2091447986 cites W2070354085 @default.
- W2091447986 cites W2070693426 @default.
- W2091447986 cites W2074292929 @default.
- W2091447986 cites W2077871522 @default.
- W2091447986 cites W2078344869 @default.
- W2091447986 cites W2079098861 @default.
- W2091447986 cites W2079105963 @default.
- W2091447986 cites W2079139613 @default.