Previous density functional theory (DFT) studies of the 1/3 h1 210i screw dislocation in titanium have shown metastable core structures depending on the initial position of the dislocation line. We investigate this problem by modeling a screw dislocation with two initial positions using both DFT and a modified embedded atom (MEAM) potential for Ti with flexible boundary conditions. Both DFT and...

We discuss a solution algorithm for quasi-static elastoplastic problems with hardening. Such problems can be described by a time dependent variational inequality, where the displacement and the plastic strain fields serve as primal variables. After discretization in time, one variational inequality of the second kind is obtained per time step and can be reformulated as each one minimization pro...

A model for spinodal decomposition must account for interface effects that include gradient and strain energy terms. The measurement of diffusion in the Cu-Ni(Fe) alloy for the special case of nanolaminate structured coatings is considered wherein the composition fluctuation is one-dimensional along <111>. An analytic approach is taken to model the kinetics of the transformation process that pr...

This paper first considers the approximation of peridynamics by strain-gradient models in the linear, one-dimensional setting. Strain-gradient expansions that approximate the peridynamic dispersion relation using Taylor series are compared to strain-gradient models that approximate the peridynamic elastic energy. The dynamic and energetic expansions differ from each other, and neither captures ...

The activation strain or distortion/interaction model is a tool to analyze activation barriers that determine reaction rates. For bimolecular reactions, the activation energies are the sum of the energies to distort the reactants into geometries they have in transition states plus the interaction energies between the two distorted molecules. The energy required to distort the molecules is calle...

Using first-principles DFT calculations, the pathway and the energy barrier of phase transition between 2H and 1T' have been investigated for MoTe2 and WTe2 monolayers. The Phase transition is controlled by the simultaneous movement of metal atoms and Te atoms in their plane without the intermediate phase 1T. The energy barrier (less than 0.9 eV per formula cell) is not so high that the phase t...

The mechanical behavior of aluminum hexagonal honeycombs subjected to out-of-plane dynamic indentation and compression loads has been investigated numerically using ANSYS/LS-DYNA in this paper. The finite element (FE) models have been verified by previous experimental results in terms of deformation pattern, stress-strain curve, and energy dissipation. The verified FE models have then been used...