An Ab Initio Study of Carbon-Induced Ordering in Austenitic Fe–Mn–Al–C Alloys
Sign Up to like & getrecommendations! Published in 2017 at "Steel Research International"
DOI: 10.1002/srin.201600292
Abstract: Short-range ordering around carbon interstitials in face-centered cubic (fcc) Fe–Mn–Al is studied by density-functional theory, considering the configuration of Fe, Mn, Al atoms in the first three coordination spheres of a carbon atom in an… read more here.
Keywords: nearest neighbor; ordering austenitic; carbon; initio study ... See more keywords
Ab Initio Study of Electronic and Magnetic Properties of Germanene with Different Nonmagnetic Metal Adatoms
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-018-4578-y
Abstract: Electronic and magnetic properties of two-dimensional (2D) germanene (Ge) with five different adatoms have been analyzed and discussed by the DFT method. Different nonmagnetic metals adsorbed at different sites, on one hand, a magnetic moment… read more here.
Keywords: magnetism; magnetic properties; initio study; electronic magnetic ... See more keywords
Ab Initio Study of Phosphorescence of Hetero[8]Circulenes
Sign Up to like & getrecommendations! Published in 2019 at "Russian Physics Journal"
DOI: 10.1007/s11182-019-01727-7
Abstract: Quantum chemical calculations of phosphorescence lifetime are performed for the first time by ab initio CC2 and TD-DFT methods for hetero[8]circulenes bearing Si and Ge atoms. According to the results of calculations, a lower value… read more here.
Keywords: initio study; hetero circulenes; phosphorescence; circulene ... See more keywords
An ab initio study of filled skutterudites EuOs4Sb12
Sign Up to like & getrecommendations! Published in 2019 at "Indian Journal of Physics"
DOI: 10.1007/s12648-019-01465-z
Abstract: The study of structural, elastic, thermodynamic and electronic properties of filled skutterudites EuOs4Sb12 is presented using the full-potential linear muffin-tin orbital method based on the density functional theory. As exchange–correlation potential, we used the local… read more here.
Keywords: initio study; study filled; density; skutterudites euos4sb12 ... See more keywords
Combined EXAFS and ab initio study of copper complex geometries adsorbed on natural illite
Sign Up to like & getrecommendations! Published in 2018 at "Applied Clay Science"
DOI: 10.1016/j.clay.2017.10.034
Abstract: Abstract The adsorption of copper on the 2:1 clay mineral illite (0.4 to 20 μm in size) was studied using a combination of extended X-ray adsorption fine structure (EXAFS) and hybrid-Density Functional Theory (DFT) modelling. The… read more here.
Keywords: exafs initio; study copper; combined exafs; copper ... See more keywords
Ab initio study of electronic structure properties of CaAFe4As4 (A = K, Rb and Cs) superconductors
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.109114
Abstract: Abstract The electronic and magnetic structures of CaAFe4As4 where A = K, Rb, Cs (denoted as Ca-1144) were investigated through the full-potential augmented plane wave method and the generalized gradient approximation. The Self-consistent Field calculations for several… read more here.
Keywords: initio study; structure properties; structure; study electronic ... See more keywords
Ab initio study and thermodynamic modeling of the Pd-Si-C system
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.109238
Abstract: Abstract Understanding phase stability in the Pd-Si-C ternary system is important for predicting the high-temperature behavior of tristructural isotropic (TRISO) nuclear fuels for high-temperature gas-cooled reactors. Here, we employ ab initio evolutionary search to predict… read more here.
Keywords: system; study thermodynamic; initio; initio study ... See more keywords
Ab initio study of AlBu i 3 self-association
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.04.004
Abstract: By the methods of the Density Functional Theory and second-order Moller-Plesset perturbation theory calculations the self-association process of triisobutylaluminum AlBui3 in the temperature range of 203–403 K is studied. The effects of solvation were studied using… read more here.
Keywords: chemistry; association; albu self; study albu ... See more keywords
Ab initio study of structural and electronic properties of SinC5-nH8 (n = 0–5) series: Probing the 2D to 3D structural transition
Sign Up to like & getrecommendations! Published in 2018 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2018.03.008
Abstract: Abstract In this study, we studied the structural and electronic properties in the Si n C 5 - n H 8 (n = 0–5) series using ab initio calculations. We performed global minimum and low-lying isomers search… read more here.
Keywords: transition; structural electronic; electronic properties; series ... See more keywords
Ab initio study of N-doped β-Ga2O3 with intrinsic defects: the structural, electronic and optical properties
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.04.020
Abstract: Abstract We investigated the compensation mechanism between N acceptors and native defects in β-Ga 2 O 3 by employing the approach of pseudopotential plane-wave under the density functional theory framework. Four types of defect complexes:… read more here.
Keywords: ga2o3; intrinsic defects; optical properties; ga2o3 doped ... See more keywords
An ab initio study of mechanical and dynamical stability of MoSi2
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2018.01.241
Abstract: Abstract We present a quantum-mechanical study of changes in the electronic structure, total energy, elastic properties, phonon spectra and structure of molybdenum disilicide (MoSi2) with tetragonal C11b structure due to uniaxial strains along the [001]… read more here.
Keywords: mosi2; mechanical dynamical; metal; study mechanical ... See more keywords