Revisiting the Al/Al₂O₃ interface: coherent interfaces and misfit accommodation.

We study the coherent and semi-coherent Al/α-Al2O3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied.

Establishing Uniform Acceptance in Force Biased Monte Carlo Simulations.

Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter λ = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter λ = 0 [Rao, M.

Influence of rarefaction on the flow dynamics of a stationary supersonic hot-gas expansion.

The gas dynamics of a stationary hot-gas jet supersonically expanding into a low pressure environment is studied through numerical simulations. A hybrid coupled continuum-molecular approach is used to model the flow field. Due to the low pressure and high thermodynamic gradients, continuum mechanics results are doubtful, while, because of its excessive time expenses, a full molecular method is not feasible.