Ab initio modeling of dislocation core properties in metals and semiconductors
Dislocation cores, the regions in the immediate vicinity of dislocation lines, control a number
of properties such as dislocation mobility, cross-slip and short-range interactions with other …
of properties such as dislocation mobility, cross-slip and short-range interactions with other …
Size dependence of nanostructures: Impact of bond order deficiency
CQ Sun - Progress in solid state chemistry, 2007 - Elsevier
This report deals with the mechanism behind the unusual behavior of nanostructures in
mechanical strength, thermal stability, acoustics (lattice dynamics), photonics, electronics …
mechanical strength, thermal stability, acoustics (lattice dynamics), photonics, electronics …
Observation of giant diffusivity along dislocation cores
Diffusion of atoms in a crystalline lattice is a thermally activated process that can be strongly
accelerated by defects such as grain boundaries or dislocations. When carried by …
accelerated by defects such as grain boundaries or dislocations. When carried by …
Thermo-mechanical behavior of low-dimensional systems: The local bond average approach
CQ Sun - Progress in Materials Science, 2009 - Elsevier
With the miniaturization of a solid, effects of surface strain and quantum trapping become
increasingly important in determining its properties. As a result, low-dimensional materials …
increasingly important in determining its properties. As a result, low-dimensional materials …
Role of yttrium in activation of< c+ a> slip in magnesium: An atomistic approach
The effect of Y addition on the slip behavior of an edge dislocation on basal, prismatic and
second-order pyramidal slip planes of Mg has been investigated using a molecular …
second-order pyramidal slip planes of Mg has been investigated using a molecular …
Prediction of dislocation cores in aluminum from density functional theory
C Woodward, DR Trinkle, LG Hector Jr, DL Olmsted - Physical review letters, 2008 - APS
The strain field of isolated screw and edge dislocation cores in aluminum are calculated
using density-functional theory and a flexible boundary condition method. Nye tensor …
using density-functional theory and a flexible boundary condition method. Nye tensor …
Shear deformation, ideal strength, and stacking fault formation of fcc metals: A density-functional study of Al and Cu
M Jahnátek, J Hafner, M Krajčí - Physical Review B—Condensed Matter and …, 2009 - APS
Ab initio density-functional calculations have been used to study the response of two face-
centered-cubic metals (Al and Cu) to shearing parallel to the close-packed (111) planes …
centered-cubic metals (Al and Cu) to shearing parallel to the close-packed (111) planes …
Shock responses of nanoporous aluminum by molecular dynamics simulations
M Xiang, J Cui, Y Yang, Y Liao, K Wang, Y Chen… - International Journal of …, 2017 - Elsevier
We present systematic investigations examining the shock responses of nanoporous
aluminum (np-Al) by nonequilibrium molecular dynamics simulations. The dislocation …
aluminum (np-Al) by nonequilibrium molecular dynamics simulations. The dislocation …
Density functional theory calculations of generalized stacking fault energy surfaces for eight face-centered cubic transition metals
In this work, we use density functional theory to calculate the entire generalized stacking
fault energy (GSFE) surface for eight transition metals with a face-centered cubic structure …
fault energy (GSFE) surface for eight transition metals with a face-centered cubic structure …
Influence of the stacking fault energy surface on partial dislocations in fcc metals with a three-dimensional phase field dislocations dynamics model
We present simulations of the dissociation of perfect dislocations into extended partial
dislocations in aluminum, palladium, and nickel using a phase field dislocation dynamics …
dislocations in aluminum, palladium, and nickel using a phase field dislocation dynamics …