Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Xiaofeng Tian"'
Publikováno v:
Ironmaking & Steelmaking. :1-13
Publikováno v:
Journal of Alloys and Compounds. 803:42-50
Density-functional-theory (DFT) calculations and molecular dynamics simulations were performed to resolve the fracture behavior in UO2 under tensile loading. By molecular dynamics simulation, potential dependence was identified on the existence of tr
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
Publikováno v:
Materials & Design, Vol 96, Iss, Pp 335-340 (2016)
The effect of thorium addition on the thermophysical properties of uranium dioxide has been systematically investigated by molecular dynamics (MD) simulation technique in the whole concentration range of thorium and in the temperature range from 300
First principles studies of oxygen adsorption on the γ-U (1 1 0) surface and influences of Mo doping
Publikováno v:
Computational Materials Science. 179:109633
By ab initio molecular dynamics (AIMD) simulations and density-functional theory (DFT) calculations, we studied the kinetics and energetics of oxygen absorption on clean and Mo-doped γ-U (1 1 0) surface. The AIMD simulations shows that O2 will disso
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:
Computational Materials Science. 169:109124
We present a study of the structural, phase transition, electronic, elastic and thermodynamic properties of UO2 in the fluorite-type (space group F m 3 - m ), cotunnite-type (space group Pnma), marcasite-type (space group Pnnm) and rutile-type (space
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:
Computational Materials Science. 91:364-371
The interaction between the surface of UO 2 and molecular water is a serious concern in the range of nuclear waste management. We present a first-principle investigation of the interaction between water and UO 2 (1 1 1) surface based on density funct