Related papers: Two Approaches to Dislocation Nucleation in the Su…
The motion of metastable helium atoms travelling through a standing light wave is investigated with a semi-classical numerical model. The results of a calculation including the velocity dependence of the dipole force are compared with those…
Using the 2D Ising model we study the generic properties of nucleation in hydrophobic nanopores. To explore the pathways to nucleation of a spin-up phase from a metastable spin-down phase we perform umbrella sampling and transition path…
We study a two-level dissipative non-equilibrium bosonic Rydberg system in an optical lattice, where multiple atoms can occupy a single site. The system is treated using two different approaches: solution of the master equation using a…
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…
We computed by a Monte Carlo method derived from the Solid on Solid model, the evolution of a polycrystalline thin film deposited on a substrate during thermal treatment. Two types of substrates have been studied: a single crystalline…
The role of metastable liquid phases in vapor-crystal nucleation is studied using Density Functional Theory(DFT). The model gives a semi-quantitatively accurate description of both the vapor-liquid-solid phase diagram for both simple fluids…
We review our recent modeling of crystal nucleation and polycrystalline growth using a phase field theory. First, we consider the applicability of phase field theory for describing crystal nucleation in a model hard sphere fluid. It is…
Phase diagrams of some globular proteins have a fluid-fluid transition as well as a fluid-crystal transition. Homogeneous nucleation of the crystal from the fluid phase near the critical point of the fluid-fluid transition is examined. As…
Advanced phase-field techniques have been applied to address various aspects of polycrystalline solidification including different modes of crystal nucleation. The height of the nucleation barrier has been determined by solving the…
A set of reduced, 2-D, two-fluid, drift-MHD equations is derived. Using these equations, a complete and fully self-consistent solution is obtained for an isolated magnetic island propagating through a slab plasma with uniform but different…
In many systems, nucleation of a stable solid may occur in the presence of other (often more than one) metastable phases. These may be polymorphic solids or even liquid phases. In such cases, nucleation of the solid phase from the melt may…
To study the nanoscopic interaction between edge dislocations and a phase boundary within a two-phase microstructure the effect of the phase contrast on the internal stress field due to the dislocations needs to be taken into account. For…
We consider the growth of a vicinal crystal surface in the presence of a step-edge barrier. For any value of the barrier strength, measured by the length l_es, nucleation of islands on terraces is always able to destroy asymptotically…
Using kinetic Monte Carlo simulations and a bond-counting ansatz, thermal stability and diffusion of an adatom island on a crystal surface are studied. At low temperatures, the diffusion constant $D$ is found to decrease for a wide range of…
We theoretically investigate the ground-state properties of a molecular para-hydrogen (p-H2) film in which crystallization is energetically frustrated by embedding sodium (Na) atoms periodically distributed in a triangular lattice. In order…
Defects are believed to play a fundamental role in the supersolid state of 4He. We have studied solid 4He in two dimensions (2D) as function of the number of vacancies n_v, up to 30, inserted in the initial configuration at rho = 0.0765…
The low-frequency vibrational spectrum of an isolated nanometer-scale solid differs dramatically from that of a bulk crystal, causing the decay of a localized electronic state by phonon emission to be inhibited. We show, however, that an…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
Nucleation phenomena commonly observed in our every day life are of fundamental, technological and societal importance in many areas, but some of their most intimate mechanisms remain however to be unravelled. Crystal nucleation, the early…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…