Diffusion in a strained cubic crystal (Q718962)

The paper develops a discrete anisotropic model for diffusion in a strained simple cubic crystal. The model is discrete (lattice-based) in its spatial formulation and consists of elasticity equations, which are derived by calculating energies of interaction between the crystal atoms, and by using an equation governing the interstitial diffusion of impurity atoms through the crystal. For the derivation of the governing equations for the host atoms forming the simple cubic crystal lattice, two assumptions are made: (i) the concentration of interstitial impurity atoms is assumed to be sufficiently low compared to the concentration of host atoms, and (ii) the energy interactions are only considered between a host atom and its nearest twenty six neighbors when calculating the free energy. The diffusion equation takes into account the crystal anisotropy, and the diffusive and stress effects are coupled via the energies of diffusing impurity atoms at interstitial and saddle points. The model equations show that the crystal stresses do not depend on the impurity concentration, therefore they can be calculated by using only stress energies. The authors construct analytically and numerically steady-state plane strain solutions to the discrete elasticity equations for some elementary two-dimensional boundary value problems. They also investigate the effect of stress on diffusion by solving initial-boundary value problems for the diffusion equation in the presence of calculated stress fields. By solving the diffusion equation, the authors employ no-flux boundary conditions and suppose the initial concentration of impurity to be uniform. In this case, the solution for the impurity concentration achieves a steady state that depends only on the pressure. The numerical results for impurity profiles are obtained for five illustrative boundary value problems: (i) simple shear of a square crystal; (ii) the square clamped at its upper and lower edges, but free from stress at its boundary; (iii) the square subjected to shearing forces on its upper and lower edges and a normal force on its left edge; (iv) the equal and opposite shearing forces applied to the top edge of the square; (v) the diffusion of impurity into a crystal near a thin film edge.