相关论文: Applicability of molecular statics simulation to p…
While diverse fracture characteristics have been observed in liquid metal embrittlement (LME) depending on the solid-liquid metal pairs, the penetration of nanometer-thick liquid metal films along the grain boundary has been identified as…
The occurrence of a molecular Bose-Einstein condensate is studied for an atomic system near a zero energy resonance of the binary scattering process, with a large and positive scattering length. The interaction potential is modeled by a…
Grain boundary (GB) segregation of solute atoms plays an important role in the microstructure and macroscopic mechanical properties of materials. The study of GB segregation of solute atoms using computational simulation has become one of…
The structure of aqueous CsCl solutions was investigated by classical molecular dynamics simulations (MD) at three salt concentrations (1.5, 7.5, and 15 mol %). Thirty interatomic potential sets, based on the 12-6 Lennard-Jones model,…
This paper studies the semi-analytic solution (SAS) of a power system's differential-algebraic equation. A SAS is a closed-form function of symbolic variables including time, the initial state and the parameters on system operating…
Solids with spatial variations in the crystalline axes naturally evolve into cells or grains separated by sharp walls. Such variations are mathematically described using the Nye dislocation density tensor. At high temperatures,…
Lattice matched GaAs/AlGaAs epitaxial structures with quantum dots are studied under static uniaxial stress applied either along the $[001]$ or $[110]$ crystal directions. We conduct simultaneous measurements of the spectral shifts in the…
Using high quality undoped GaAs/AlGaAs heterostructures with optically patterned insulation between two layers of gates, it is possible to investigate very low density mesoscopic regions where the number of impurities is well quantified.…
Solid-solution strengthening results from solutes impeding the glide of dislocations. Existing theories of strength rely on solute-dislocation interactions, but do not consider dislocation core structures, which need an accurate treatment…
Structures involving solid particles of nanometric dimensions play an increasingly important role in material sciences. These structures are often characterized through the vibrational properties of their constituent particles, which can be…
In nanoparticulate phase-separating electrodes, phase separation inside the particles can be hindered during their charge/discharge cycles even when a thermodynamic driving force for phase separation exists. In such cases, particles may…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
We have investigated STM images of the (110) cross-sectional surface of Mn-doped GaAs using first principles total-energy pseudopotential calculations. We focus on configurations with Mn interstitial in the uppermost surface layers. In…
The mechanism of the vacancy ordering in metastable cubic Ge-Sb-Te (c-GST) that underlies the ultrafast phase-change dynamics and prominent thermoelectric properties remains elusive. Achieving a comprehensive understanding of the…
We develop and demonstrate the first general computational tool for finite deformation static and dynamic dislocation mechanics. A finite element formulation of finite deformation (Mesoscale) Field Dislocation Mechanics theory is presented.…
We use our recently proposed accelerated dynamics algorithm (Tiwary & van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine Gold nanopillars under…
A coupled quantum-classical model describing the transport of electrons confined in nanoscale semiconductor devices is considered. Using the subband decomposition approach allows to separate the transport directions from the confinement…
Modulation doped GaAs-AlGaAs quantum well based structures are usually used to achieve very high mobility 2-dimensional electron (or hole) gases. Usually high mobilities ($>10^{7}{\rm{cm}^{2}\rm{V}^{-1}\rm{s}^{-1}}$) are achieved at high…
We perform atomistic computer simulations to study the mechanism of homogeneous dislocation nucleation in two dimensional (2D) hexagonal crystalline films during indentation with a circular nanoindenter. The nucleation process is governed…
Molecular dynamics computer simulations are used to investigate thedynamics of a binary mixture of charged (Yukawa) particles with a size-ratio of 1:5. We find that the system undergoes a phase transition where the large particles…