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High levels of doping go beyond simply modifying the properties of the end member phase, however, and lead to additional properties relating particularly to the presence of oxygen vacancies.
(Group member, Phase 4 FGD) In addition to its acceptability, its participatory approach to the development of knowledge, skills and 'critical consciousness', and the emphasis on community involvement beyond the groups, the Ekjut intervention had three further unique characteristics.
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A high spin ground state was predicted for both end member phases, in agreement with previous experimental and theoretical studies.
The effect of the magnetic ordering and spin states of the Co2+ and Co3+ cations on the phase energetics is explored by DFT, first for the end member phases, and then for the intermediate Li x CoPO4 structure.
Starting structures for the end member phases were taken from a previous study by Ehrenberg et al., whereas the optimization of the intermediate phase proceeded from the LiCoPO4 structure in which a third of the Li+ ions were removed.
First-principles DFT calculations were performed on the end member phases and on the proposed Li2/3CoPO4 intermediate structure to determine the lowest-energy spin state and magnetic alignment at all three stages of charge of the LiCoPO4 electrode.
Figure 7 and Figure S10 and Table S2 in the Supporting Information clearly demonstrate that all of the Li2/3CoPO4 configurations tested in this study are thermodynamically stable with respect to the two end member phases.
The binary phase diagrams of the Au Pt and Au Pd systems indicate that, whereas Au Pd exhibits a complete solid solution at all temperatures below the melting point, Au Pt exhibits a large miscibility gap with limited solubility between the two face-centered cubic (fcc) end member phases at ambient temperatures.
This must in part be due to the limited number of samples examined by using NMR spectroscopy, but may also be a result of the absence of a current in the ex situ NMR experiments, permitting solid solutions to relax into more structurally homogeneous end member phases of the reactions, so that only resonances associated with the LiCoPO4, Li x CoPO4 and CoPO4 phases are observed.
The zero kelvin enthalpy of formation for each end-member phase is calculated from first principles.
It is well known that the solubility of a component in solid solution is generally less than that of the pure end-member phase because the activity of the solid solution is less than unity.[34] Although the concentrations of rhenium in molybdenite (MoS2) have been determined in several deposits as mentioned above, the activity coefficients of ReS2 in MoS2 ReS2 solid solution system are not known.
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