A complete methodology was developed for the simulation of the effects of general anisotropic non-uniform stresses upon dopant diffusion. The macroscopic diffusion equation was derived from microscopic transition-state theory. The microscopic parameters were calculated from first principles, and a feature-scale stress-prediction methodology was based upon stress measurements in the relevant materials as a function of temperature. The resultant methodology was used to investigate a TiN metal gate system. A compressive stress field was predicted for the substrate; which resulted in an enhancement of lateral B diffusion. This enhancement, which the model attributed mainly to solubility effects, was in good agreement with experiment.

Multi-Scale Modelling of Stress-Mediated Diffusion in Silicon: ab initio to Continuum. M.Laudon, N.N.Carlson, M.P.Masquelier, M.S.Daw, W.Windl: Applied Physics Letters, 2001, 78[2], 201-3