Phase Separation Tendencies of Aluminum-Doped Transition-Metal Oxides (LiAl[sub 1−x]M[sub x]O[sub 2]) in the α-NaFeO[sub 2] Crystal Structure

Download

index.pdf

Date

1999

Author

Buta, S.

Metadata

Show full item record

Item Usage Stats

288
views

150
downloads

First-principles methods are used to calculate the miscibility of eight aluminum-doped transition-metal oxides in the layered alpha-NaFeO(2) structure. This study finds that for all Li(Al,M)O(2) compounds investigated(M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) the enthalpy of mixing is positive. In addition, detailed analyses were performed on LiA(1-x)Co(x)O(2) and LiA(1-x)Cr(x)O(2) by calculating full temperature-composition phase diagrams. For the Li(Al,Co)O(2) system, we find regions of immiscibility below - 173 degrees C and above 600 degrees C. For both Li(Al,Co)O(2) and Li(A1,Cr)O(2) above 600 degrees C, Al-doping is limited by the formation of gamma-LiAlO(2).

Subject Keywords

Total-energy calculations, Wave basis-set, Solid-solutions, Cao-mgo, Batteries, Diagrams, Model, System, Disorder, Lixcoo2

URI

https://hdl.handle.net/11511/28373

Journal

Journal of The Electrochemical Society

DOI

https://doi.org/10.1149/1.1392639

Collections

Department of Metallurgical and Materials Engineering, Article

Suggestions

OpenMETU
Core

First-principles investigation of phase stability inLixCoO2 Van der Ven, A.; Aydınol, Mehmet Kadri; Ceder, G.; Kresse, G.; Hafner, J. (American Physical Society (APS), 1998-8-1) In this work, the phase diagram of LixCoO2 is calculated from first principles for x ranging from 0 to 1. Our calculations indicate that there is a tendency for Li ordering at x=1/2 in agreement with experiment [J. N. Reimers and J. R. Dahn, J. Electrochem. Sec. 139, 2091 :1992)]. At low Li concentration, we find that a staged compound is stable in which the Li ions selectively segregate to every other Li plane leaving the remaining Li planes vacant. We do not find the two-phase region observed at high Li c...
LONGITUDINAL ELASTIC-WAVE PROPAGATION AND ENERGY FLUX AT A DISCONTINUITY OF 2 DISSIMILAR SEMIINFINITE CIRCULAR RODS Yıldırım, Raif Orhan (1994-10-01) Elastic wave propagation through an area discontinuity of two dissimilar, bonded, semi-infinite circular rods is investigated analytically. In particular, the variations of the coefficients of stress reflection and transmission are determined in terms of the nondimensional cross sectional area and mechanical impedance parameters. The coefficients of energy flux reflection and transmission are also included. Then, the case is generalized to include a rigid mass attached at the discontinuity.
ANALYSIS OF MILLIMETER WAVE-GUIDES ON ANISOTROPIC SUBSTRATES USING THE 3-DIMENSIONAL TRANSMISSION-LINE MATRIX-METHOD BULUTAY, C; PRASAD, S (1993-06-01) Three-dimensional condensed asymmetrical node, variable grid, transmission-line matrix (TLM) method has been used in analyzing several millimeter waveguides on anisotropic substrates. The dispersion characteristics of image guides together with field and energy confinement properties at millimeter-wave frequencies have been investigated. Edge coupled microstrip line on a uniaxial substrate is analyzed for the even and odd mode dispersion characteristics. Finally the same analysis is repeated for bilateral f...
Z-scheme WO3/PANI heterojunctions with enhanced photocatalytic activity under visible light: A depth experimental and DFT studies Naciri, Y.; Hsini, A.; Bouzıanı, Asmae; Tanji, K.; El Ibrahimi, B.; Ghazzal, M.N.; Bakiz, B.; Albourine, A.; Benlhachemi, A.; Navío, J.A.; Li, H. (2022-04-01) A WO3@PANI heterojunction photocatalyst with a various mass ratio of polyaniline to WO3 was obtained via the in situ oxidative deposition polymerization of aniline monomer in the presence of WO3 powder. The characterization of WO3@PANI composites was carried via X-ray diffraction (XRD), scanning electron microscopy (SEM-EDS), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FT-IR), ultraviolet–visible diffuse reflection spectroscopy (DRS), X-ray photoelectron spectroscopy (XP...
A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111) Yılmaz, Ayşen; Danışman, Mehmet Fatih (2016-05-14) Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations. The effect of different molecular dipole moment orientations on the low energy adlayer geometries, the binding characteristics and the electronic properties of the self-assembled monolayers of these isomers has been studied. Specifically, the binding energy and work function changes associated wit...

Citation Formats

S. Buta, “Phase Separation Tendencies of Aluminum-Doped Transition-Metal Oxides (LiAl[sub 1−x]M[sub x]O[sub 2]) in the α-NaFeO[sub 2] Crystal Structure,” Journal of The Electrochemical Society, 1999, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/28373.