Effect of density functionals on the vibrational and thermodynamic properties of Fe2VAl and Fe2TiSn compounds
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.08.051
Abstract: First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds Fe$_{2}$VAl and Fe$_{2}$TiSn are studied for… read more here.
Keywords: functionals vibrational; two compounds; density; vibrational thermodynamic ... See more keywords
Two compounds constructed from Strandberg-type polyoxoanions, metals and organic ligands
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Coordination Chemistry"
DOI: 10.1080/00958972.2017.1413182
Abstract: Abstract Two new hybrid compounds, [Cu(1)(phen)(H2O)][Cu(2)(phen)(H2O)]([Cu(3)]0.25(H2O)][P2Mo5O23]·3.75H2O (1) and [Cu(en)2]1.5[P2Mo5O23]2·(enH2)3·2H2O (2) (phen = 1,10-phenanthroline, en = ethylenediamine), have been hydrothermally synthesized and characterized by IR, UV–Vis spectroscopy, X-ray photoelectron spectroscopy (XPS), powder XRD analyses, TG analyses,… read more here.
Keywords: strandberg type; two compounds; compounds constructed; constructed strandberg ... See more keywords
Synthesis and Electrochemical Properties of TiNb2O7 and Ti2Nb10O29 Anodes under Various Annealing Atmospheres
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DOI: 10.3390/met11060983
Abstract: In this study, two compounds of TiNb2O7 and Ti2Nb10O29 were successfully synthesized by mechanochemical method and post-annealing as an anode material for lithium-ion batteries. The effect of annealing atmosphere on the morphology, particle size, and… read more here.
Keywords: ti2nb10o29 anodes; electrochemical properties; two compounds; synthesis electrochemical ... See more keywords