Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Xiaofeng Tian"'
Publikováno v:
Journal of Solid State Chemistry. 307:122761
In this work, the structural transformation, elastic behavior, phonon spectra and thermodynamic properties of CeO2 under compressive and tensile loading were investigated by first-principles calculations based on density generalized function theory (
Publikováno v:
Progress in Nuclear Energy. 99:110-118
First-principle investigations are presented based on density functional approach to calculate the elastic properties, stress-strain relations, phonon dispersion relations, electronic properties and thermodynamic properties of hexagonal and orthorhom
Publikováno v:
Scripta Materialia. 135:37-40
The core structures and mobility of ⟨c⟩ dislocations in magnesium were predicted using both density functional theory and molecular dynamics simulations. The pure edge and screw cores are compact at 0 K. With increasing temperature up to 700 K, t
Publikováno v:
Materials Science and Engineering: A. 690:277-282
Deformation twinning of nanocrystalline body-centered cubic Mo was studied using molecular dynamics simulations, and the effects of grain sizes and temperatures on the deformation were evaluated. With small grain size, grain rotation accompanying gra
Influences of Zr, Ce and Ba fission products on the surface properties of UO2: Atomistic simulations
Publikováno v:
Surface Science. 649:1-6
Molecular dynamics (MD) simulations with a shell-core model have been carried out to investigate the influences of Zr, Ce and Ba fission products on the surface properties of UO2. Simulation results indicate that (i) the presence of these fission pro
Publikováno v:
Applied Surface Science. 351:517-523
A shell-core model is applied to investigate the effects of Zr doping on the surface energies and surface structures of the three low Miller index surfaces in UO 2 using the molecular dynamics (MD) technique. The surface energies and atomic structure
Publikováno v:
Journal of Alloys and Compounds. 817:152733
The structural, lattice dynamics and thermodynamic properties of GaAs1-xPx with different concentration of the components have been investigated via density functional perturbation theory. The results of equilibrium lattice parameters of GaAs1-xPx in
Publikováno v:
Materials Science and Engineering: A. 619:199-204
This paper studied the damping performance of Fe–13Cr–2A1–1Si alloy with different heat treatments using dynamic mechanical thermal analyzer (DMA). The effect of heat treatment and grain size on the damping performance was investigated in detai
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 916:147-153
In this paper, molecular models of hydrogen storage in titanium–ethylene complex are constructed and their structural stability, vibrational frequencies and electronic properties are studied by means of density functional method (DFT) with the B3LY
Publikováno v:
Solid State Communications. 149:2130-2134
We have investigated the structure, dynamical properties and thermodynamic properties of α-Li3N from ab initio density functional theory within local-density approximation (LDA). The results for the lattice constant agree well with available experim