Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion

Dislocation mobility —the relation between applied stress and dislocation velocity—is an important property to model the mechanical behavior of structural materials. These mobilities reflect the interaction between the dislocation core and the host lattice and, thus, atomistic resolution is required to capture its details. Because the mobility function is multiparametric, its computation is often highly demanding in terms of computational requirements. Optimizing how tractions are applied can be greatly advantageous in accelerating convergence and reducing the overall computational cost of the simulations. In this paper we perform molecular dynamics simulations of ½ 〈1 1 1〉 screw dislocation motion in tungsten using step and linear time functions for applying external stress. We find that linear functions over time scales of the order of 10–20 ps reduce fluctuations and speed up convergence to the steady-state velocity value by up to a factor of two.

A CAD framework for the characterization and use of Memristor models

In the recent years the missing fourth component, the memristor, was successfully synthesized. However, the mathematical complexity and variety of the models behind this component, in addition to the existence of convergence problems in the simulations, make the design of memristor-based applications long and difficult. In this work we present a memristor model characterization framework which supports the automated generation of subcircuit files. The proposed environment allows the designer to choose and parameterize the memristor model that best suits for a given application. The framework carries out characterizing simulations in order to study the possible non-convergence problems, solving the dependence on the simulation conditions and guaranteeing the functionality and performance of the design. Additionally, the occurrence of undesirable effects related to PVT variations is also taken into account. By performing a Monte Carlo or a corner analysis, the designer is aware of the safety margins which assure the correct device operation.