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Ab Initio Analysis of Monomers and Dimers of Trialkylphosphine Oxides: Structural and Thermodynamic Stability
(JOHN WILEY & SONS INC, 2009)
Structural and thermodynamic stabilities of monomers and dimers of trialkylphosphine oxides (TRPO) were Studied using quantum chemistry calculations. Density functional theory calculations were carried Out and the structures ...
Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
(Pergamon-Elsevier Science Ltd., 2014-11)
Edges play a determining role in the electronic and transport properties of graphene, how-ever, their actual morphology and configuration remain unknown. Using ab initio thermo-dynamics, we have systematically studied the ...
Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material
(Springer/Plenum Publishers, 2018-05)
We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear ...
Interrelations between EOS parameters and cohesive energy of transition metals: Thermostatistical approach, ab initio calculations and analysis of “universality” features
(Pergamon-Elsevier Science Ltd, 2017-08-21)
We present a theoretical analysis of the equation of state (EOS) of metals using a quasi-harmonic Einstein model with a dimensionless cohesive energy versus distance function (F(z)) involving the Wigner-Seitz radius and a ...
Thermophysical systematics of Ni3In and Ni3Sn compounds: Ab initio database and interrelations
(Pergamon-Elsevier Science Ltd, 2020-12)
The subject of the paper is the use of density-functional-theory methods to determine the zero-kelvin cohesive and elastic properties, as well as the vibrational contribution to the thermal properties of the Ni3X (X = ...
Ab initio calculation of the BCC Fe-Al-Mo (Iron-Aluminum-Molybdenum) phase diagram: Implications for the nature of the tau(2) phase
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)
The metastable phase diagram of the BCC-based ordering equilibria in the Fe-Al-Mo system has been calculated via a truncated cluster expansion, through the combination of Full-Potential-Linear augmented Plane Wave (FP-LAPW) ...
Anomalous thermodynamic properties in ferropericlase throughout its spin crossover transition
(AMER PHYSICAL SOC, 2009)
The thermodynamics properties of ferropericlase (Mg(1-x)Fe(x)O where x=0.1875) (Fp) throughout its spin crossover were investigated by first principles. Fp was treated as an ideal solid solution of pure high-spin and ...
Ab initio comparative study of the Cu-In and Cu-Sn intermetallic phases in Cu-In-Sn alloys
(Elsevier Science Sa, 2012-11-25)
The present paper reports a comparative account of the structural, cohesive and thermodynamic stability properties of the binary intermetallic phases (IPs) occurring in the Cu-In and the Cu-Sn phase diagrams, both at low ...