Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models

An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band description in comparison to a non orthogonal model including s and d bands. The transferability of our models is tested against known properties including the segregation energies of hydrogen to vacancies and to surfaces of iron. In many cases agreement is remarkably good, opening up the way to quantum mechanical atomistic simulation of the effects of hydrogen on mechanical properties.

Changes in epilithic biomasses and invertebrate community structure over a deposit metal concentration gradient in upland headwater streams

Stream bed metal deposits affect the taxon richness, density and taxonomic diversity of primary and secondary producers by a variety of direct or indirect abiotic and biotic processes but little is known about the relative importance of these processes over a deposit metal concentration gradient. Inorganic matter (IM), algal and non-photosynthetic detrital (NPD) dry biomasses were estimated for 10 monthly samples, between 2007 and 2008, from eight sites differing in deposit density. Invertebrate abundance, taxon richness and composition were also determined. Relations between these variables were investigated by canonical correspondence analysis (CCA), generalized estimating equation models and path analysis. The first CCA axis correlates with deposit density and invertebrate abundance, with lumbriculids and chironomids increasing in abundance with deposit density and all other taxa declining. Community structure changes significantly above a deposit density of approximately 8 mg cm, when algal biomass, invertebrate richness and diversity decline. Invertebrate richness and diversity were determined by direct effects of NPD biomass and indirect effects of IM. Algal biomass only had an effect on invertebrate abundance. Possible pH, oxygen, food and ecotoxicological effects of NPD biomass on the biota are discussed.