Defect and Diffusion Forum Vol. 364

Abstract: Our activities in predicting diffusion coefficients in fcc, bcc, and hcp solid solutions using first-principles calculations and in liquid using ab initio molecular dynamics are reviewed. These include self-diffusion coefficients [1-4], tracer diffusion coefficients in dilute solutions [5-7], calculation of migration entropy [8], tracer diffusion coefficients in metallic and oxide liquid [9, 10], and effects of vacancy on diffusion of oxygen [11, 12]. The effects of exchange correlation functionals are examined in some cases along with charge transfer between solute and solvent elements. The dominant contribution of diffusion on the effects of Re addition on the creep properties of Ni-base superalloys is discussed [13].

Abstract: This paper presents direct numerical simulations for the flow through regular porous media composed of equal size staggered square cylinders obtained with a compact finite differences immersed boundary method. Different moderate Reynolds numbers are simulated in order to capture the dependence of the pressure drop with the Reynolds number in the Forchheimer regime. The pressure drop predictions agree well with the Hazen-Dupuit-Darcy model; however, when compared to a widely used semi-empirical correlation, the modified Ergun equation, the agreement is poor. A better agreement is found if the particle diameter is taken to be equal to the cylinder diameter. From the intrinsic-averaged pressure calculated along the flow direction, it can be seen that, for the porous media studied, the bulk pressure drop dominates and the entrance and exit effects are negligible.