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We introduce an off-lattice model with continuous particle distances and pair-potential interactions which allows for the efficient simulation of strained heteroepitaxial growth by means of kinetic Monte Carlo (KMC) simulations. We discuss…
A consistent, small scale description of plastic motion in a crystalline solid is presented based on a phase field description. By allowing for independent mass motion given by the phase field, and lattice distortion, the solid can remain…
The electric field dielectric polarization-based separations mechanism represents a novel method for separating solutions at small length scales. An electric field gradient with a maximum strength of $\mathrm{0.4~MV/m}$ applied across a…
The kinetics of dislocation reactions, such as dislocation multiplication, controls the plastic deformation in crystals beyond their elastic limit, therefore critical mechanisms in a number of applications in materials science. We present a…
Two-step crystallization via a metastable intermediate phase is often regarded as a non-classical process that lies beyond the framework of classical nucleation theory (CNT). In this work, we investigate two-step crystallization in…
Nucleation in systems with a metastable liquid-gas critical point is the prototypical example of a two-step nucleation process, in which the appearance of the critical nucleus is preceded by the formation of a liquid-like density…
An in-situ neutron diffraction investigation of the annealing and healing of dislocations in the bulk Pd-D2 system was carried out. Lattice misfit between the alpha and beta hydride phases produces dislocations during the phase transition…
We present a computer simulation study on the crystal nucleation process in suspensions of hard spheres, fully taking into account the solvent hydrodynamics. If the dynamics of collodial crystallization were purely diffusive, the crystal…
The effects of adsorbates on nucleation and growth of two-dimensional islands is investigated by kinetic Monte Carlo simulations and rate equation theory. The variation of island morphology with adsorbate parameters is discussed and the…
A new simple method for description of the nucleation process on the wide class of heterogeneous centers is given. The nucleation occurs on the heterogeneous centers with different heights of activation barriers. The distribution of the…
Using a simple atomistic model of anharmonic nearest-neighbors interaction, we have calculated the step energies of strained hexagonal monolayer islands. These have been found to decrease with the absolute value of the misfit due to the…
Structural aspects of crystal nucleation in undercooled liquids are explored using a nonlinear hydrodynamic theory of crystallization proposed recently [G. I. Toth et al., J. Phys.: Condens. Matter 26, 055001 (2014)], which is based on…
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this manuscript, we address the water dissociation reaction on…
We study the rovibronic transitions in NaK$_2$ between its electronic ground state $1^2A'$ and its second excited state $3^2A'$, to identify possible pathways for the creation of ultracold ground-state triatomic molecules. Our methodology…
Solving crystal structures from kinematical X-ray or electron diffraction patterns of single crystals requires many more diffracted beams to be recorded than there are atoms in the structure, since the phases of the structure factors can…
Recent advances in classical density functional theory are combined with stochastic process theory and rare event techniques to formulate a theoretical description of nucleation, including crystallization, that can predict nonclassical…
The static stress needed to depin a 2D edge dislocation, the lower dynamic stress needed to keep it moving, its velocity and displacement vector profile are calculated from first principles. We use a simplified discrete model whose far…
We consider the problem of heterogeneous nucleation and growth. The system is described by a phase field model in which the temperature is included through thermal noise. We show that this phase field approach is suitable to describe…
We study the three-dimensional structure formation when atoms are deposited onto a substrate with a decagonal quasicrystalline order. Molecular-dynamicscalculations show that the adsorbate layer consists of ordered nano-scale domains with…
We study the critical phenomena of the dynamical transition from a metastable state to a stable state in the model of first-order phase transition via two different triggering mechanisms. Three universal stages during the fully nonlinear…