Monte Carlo simulation of hydrogen diffusion in C15 Laves phase intermetallic compounds

摘要

We present preliminary results from Monte Carlosimulations of hydrogen diffusion in C15 Laves phase compounds.The incoherent quasi-elastic neutron scattering function, S_inc (Q,#omega#), is evaluated for the case of non-interacting particlesdiffusing on g-sites and is compared to the analytical modelproposed by Rowe et al. [J.M.Rowe, K.Sk?ld, H.E.Flotow,J.Phys.Chem.Solids 32 (1971)41-54]. A good level of agreement,at low Q, is obtained when the tracer correlation factor isaccounted for. A value of 0.00238 ?~2 per Monte Carlo cycle isobtained for the tracer diffusion coefficient. A brief discussion ofthe extension of this simple model to include metal hydrogeninteractions is also given. 1999 Published by Elsevier Science S.A.All rights reserved.