First Principles calculations of structural, electronic, elastic, vibrational, and thermodynamic properties of TMPs compounds (TM= Cr, Mo)
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DOI: 10.1016/j.cocom.2021.e00541
Abstract: Abstract The structural, electronic, elastic, vibrational, and thermodynamic properties of transitions metal phosphides TMP with (TM = Cr and Mo) in zinc blende (ZB) structure are investigated in the framework of density functional theory (DFT) implemented in… read more here.
Keywords: electronic elastic; vibrational thermodynamic; structural electronic; thermodynamic properties ... See more keywords
Effect of density functionals on the vibrational and thermodynamic properties of Fe2VAl and Fe2TiSn compounds
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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
Vibrational and thermodynamic properties of LiBH4 polymorphs from first-principles calculations
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DOI: 10.1016/j.ijhydene.2018.02.042
Abstract: Abstract The study of phonons describes the thermodynamic properties behavior of compounds with small atoms because phonons have an important influence on its properties. Lithium borohydride, LiBH4, is one of the suitable materials for hydrogen… read more here.
Keywords: polymorphs first; thermodynamic properties; properties libh4; vibrational thermodynamic ... See more keywords
First-principles study the structural, electronic, vibrational and thermodynamic properties of Zr1−xHfxCoH3
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DOI: 10.1016/j.ijhydene.2018.08.130
Abstract: Abstract The structural, electronic, vibrational and thermodynamic properties of Zr1−xHfxCoH3 (x = 0.0, 0.2, 0.4, 0.5, 0.6, 0.8, 1.0) are investigated using first principles approach based on the virtual crystal approximation (VCA). The results indicate the series… read more here.
Keywords: thermodynamic properties; zr1 xhfxcoh3; structural electronic; electronic vibrational ... See more keywords
Effect of the bifunctionalization of aminomethylphosphonic acid on the structural, electronic, vibrational, thermodynamic and antioxidant activity: Microwave-assisted synthesis, Density Functional Theory studies and DPPH radical scavenging activity
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DOI: 10.1016/j.molstruc.2021.131714
Abstract: Abstract We report here a practical and efficient synthesis of α-aminotrismethylphosphonic acid (ATMP) from (Aminomethyl)phosphonic acid (AMPA) under green conditions using microwave irradiation, via Irani-Moedritzer reaction. The ATMP was characterized by FT-IR, 1H NMR, 13C… read more here.
Keywords: antioxidant activity; electronic vibrational; vibrational thermodynamic; dpph radical ... See more keywords