First‐Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten
Sign Up to like & getrecommendations! Published in 2021 at "Crystal Research and Technology"
DOI: 10.1002/crat.202100115
Abstract: Using the first‐principles method based on the density functional theory, hydrogen diffusion, electron structure, and mechanical properties of hydrogen impurity in W15V structure are investigated in this paper. It is found that in W‐V lattice… read more here.
Keywords: effect vanadium; principles investigation; hydrogen; investigation effect ... See more keywords
First-principles investigation of structural, electronic and mechanical properties of some Dysprosium chalcogenides, DyX (X = S, Se and Te)
Sign Up to like & getrecommendations! Published in 2019 at "Indian Journal of Physics"
DOI: 10.1007/s12648-019-01564-x
Abstract: The structural, electronic and mechanical properties of heavy rare earth (DyX, X = S, Se and Te) chalcogenide compounds, which crystallize in B1 phase, have been investigated for the first time using FP-LAPW method within the framework… read more here.
Keywords: electronic mechanical; mechanical properties; first principles; structural electronic ... See more keywords
First-principles investigation of Sn9Zn (0 0 0 1)/α-Al2O3 (0 0 0 1) interfacial adhesion
Sign Up to like & getrecommendations! Published in 2018 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.11.175
Abstract: Abstract First-principles calculations of the Sn9Zn (0 0 0 1)/α-Al2O3 (0 0 0 1) interface have been performed to systematically investigate the adhesion and interfacial electronic structure as well as bonding characteristics. The interfacial structures… read more here.
Keywords: sn9zn al2o3; investigation sn9zn; adhesion; al2o3 interfacial ... See more keywords
First-principles investigation of the thermodynamic properties of two-dimensional MoS2
Sign Up to like & getrecommendations! Published in 2017 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2016.09.008
Abstract: Abstract Density-functional perturbation theory has been applied to investigate the thermodynamic properties of two-dimensional MoS 2 within the Perdew-Burke-Ernzerhof genealized gradient approximation (PBE-GGA). The Murnaghan’s isothermal equation of state has been derived for the monolayer,… read more here.
Keywords: thermodynamic properties; specific heat; two dimensional; properties two ... See more keywords
First-principles investigation on the geometries, stabilities and defective properties of fluoride surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.03.023
Abstract: From first-principles calculations, we perform a systematic study of the stoichiometric surface morphology of NaF, MgF2 and CaF2 and the associated stability, charge transfer and defective properties. Given the geometries of their low index surfaces,… read more here.
Keywords: defective properties; investigation geometries; principles investigation; first principles ... See more keywords
First-principles investigation of equilibrium K isotope fractionation among K-bearing minerals
Sign Up to like & getrecommendations! Published in 2019 at "Geochimica et Cosmochimica Acta"
DOI: 10.1016/j.gca.2019.07.038
Abstract: Abstract The 41K/39K reduced partition function ratios, 103lnβ, of 17 major K-bearing minerals have been calculated using the density functional theory (DFT) method. Their 103lnβ decrease in the order of alunite (KAl3(SO4)2(OH)6) ∼ K-hollandite I (KAlSi3O8) > niter (KNO3) > potassium… read more here.
Keywords: potassium; equilibrium isotope; bearing minerals; investigation equilibrium ... See more keywords
First-principles investigation of BiVO3 for thermochemical water splitting
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2018.11.125
Abstract: Abstract Thermochemical water splitting is a promising clean method of hydrogen production of high relevance in a society heavily reliant on fossil fuels. Using evolutionary methods and density functional theory, we predict the structure and… read more here.
Keywords: hydrogen; first principles; principles investigation; water splitting ... See more keywords
Experimental and first principles investigation of Bi1-xCexFeO3: Structure, electronic and optical properties
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.05.273
Abstract: Abstract The effects of Ce substitution on the structural, electronic and optical properties of BiFeO 3 (BFO) powders using a simple hydrothermal method were investigated. X-ray diffraction data and scanning electron microscope images reveal the… read more here.
Keywords: optical properties; electronic optical; band; first principles ... See more keywords
First-principles investigation of the new phases and electrochemical properties of MoSi2 as the electrode materials of lithium ion battery
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2018.11.352
Abstract: Abstract Although Si is a promising anode material, the worse electric conductivity and volume expansion of Si are key bottlenecks. To solve these problems, we apply the ab-initio calculations to explore the structural feature, electrochemical… read more here.
Keywords: phases electrochemical; first principles; new phases; properties mosi2 ... See more keywords
First-principles investigation of Mg substitution for Ga on martensitic transformation, magnetism and electronic structures in Ni2MnGa
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2020.156049
Abstract: Abstract The impact of Mg substitution for Ga on the crystal structure, phase stability, magnetism, and electronic structures in the Ni2MnGa1-xMgx (x = 0, 0.25, 0.5, 0.75 and 1) alloys were studied by first-principles calculation. Unlike the… read more here.
Keywords: electronic structures; magnetism electronic; substitution; first principles ... See more keywords
First-principles investigation of the effects of Re (La, Ce, Pr and Nd) doping on the diopside phase of glass–ceramics
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Non-crystalline Solids"
DOI: 10.1016/j.jnoncrysol.2019.119701
Abstract: Abstract The first-principles calculations based on the density functional theory (DFT) were employed to investigate the effect of rare earth (RE) elements (La, Ce, Pr and Nd) doping on diopside CaMgSi2O6. The formation energy of… read more here.
Keywords: diopside phase; principles investigation; first principles; doping diopside ... See more keywords