An atomistic-to-microscale computational analysis of the dislocation pileup-induced local stresses near an interface in plastically deformed two-phase materials
Taking the two-phase material as a model system, here we perform atomistic-to-microscale
computational analysis on how the dislocations pileup is formed at a buried interface …
computational analysis on how the dislocations pileup is formed at a buried interface …
Thermal conductivity decomposition in two-dimensional materials: Application to graphene
Two-dimensional materials have unusual phonon spectra due to the presence of flexural
(out-of-plane) modes. Although molecular dynamics simulations have been extensively …
(out-of-plane) modes. Although molecular dynamics simulations have been extensively …
Amorphization induced by 60 shuffle dislocation pileup against different grain boundaries in silicon bicrystal under shear
Molecular dynamics (MD) simulations of the amorphous band nucleation and growth ahead
of the tip of a shuffle 60 o dislocation pileup at different grain boundaries (GBs) in diamond …
of the tip of a shuffle 60 o dislocation pileup at different grain boundaries (GBs) in diamond …
Concurrent atomistic-continuum modeling of crystalline materials
In this work, we present a concurrent atomistic-continuum (CAC) method for modeling and
simulation of crystalline materials. The CAC formulation extends the Irving-Kirkwood …
simulation of crystalline materials. The CAC formulation extends the Irving-Kirkwood …
Quantifying the dynamics of dislocation kinks in iron and tungsten through atomistic simulations
When high-Peierls-barrier materials such as iron (Fe) and tungsten (W) are deformed,
dislocation kinks can be easily activated. The subsequent kink dynamics may dictate the …
dislocation kinks can be easily activated. The subsequent kink dynamics may dictate the …
Dislocation formation in the heteroepitaxial growth of PbSe/PbTe systems
The paper presents a multiscale study of the kinetic processes of the heteroepitaxial growth
of the PbSe/PbTe (111) and PbTe/PbSe (001) systems, using the Concurrent Atomistic …
of the PbSe/PbTe (111) and PbTe/PbSe (001) systems, using the Concurrent Atomistic …
Metallic glass instability induced by the continuous dislocation absorption at an amorphous/crystalline interface
An amorphous/crystalline metallic composite (A/C-MC) integrates metallic glass with
crystalline metals in one system. The amorphous-crystalline interface (ACI) in A/C-MCs …
crystalline metals in one system. The amorphous-crystalline interface (ACI) in A/C-MCs …
Resonant interaction between phonons and PbTe/PbSe (001) misfit dislocation networks
This work aims at a quantitative and mechanistic understanding of the dynamic process of
the phonon-dislocation interaction in PbTe/PbSe (001) heterostructures using the …
the phonon-dislocation interaction in PbTe/PbSe (001) heterostructures using the …
A parallel algorithm for the concurrent atomistic-continuum methodology
In this work we present a parallel algorithm for the Concurrent Atomistic Continuum (CAC)
formulation that can be integrated into existing molecular dynamics codes. The CAC …
formulation that can be integrated into existing molecular dynamics codes. The CAC …
Physical foundation and consistent formulation of atomic-level fluxes in transport processes
Irving and Kirkwood [J. Irving and JG Kirkwood, The statistical mechanical theory of transport
processes. IV. The equations of hydrodynamics, J. Chem. Phys. 18, 817 (1950) …
processes. IV. The equations of hydrodynamics, J. Chem. Phys. 18, 817 (1950) …