Adsorbate surface diffusion: The role of incoherent tunneling in light particle motion

The role of incoherent tunneling in the diffusion of light atoms on surfaces is investigated. With this purpose, a Chudley-Elliot master equation constrained to nearest neighbors is considered within the Grabert-Weiss approach to quantum diffusion in periodic lattices. This model is applied to recent measurements of atomic H and D on Pt(111), rendering friction coefficients that are in the range of those available in the literature for other species of adsorbates. A simple extension of the model has also been considered to evaluate the relationship between coverage and tunneling, and therefore the feasibility of the approach. An increase of the tunneling rate has been observed as the surface coverage decreases.Comment: 7 pages, 2 figures; important reorganization of the work (including title changes

Phonon lineshapes in atom-surface scattering

Phonon lineshapes in atom-surface scattering are obtained from a simple stochastic model based on the so-called Caldeira-Leggett Hamiltonian. In this single-bath model, the excited phonon resulting from a creation or annihilation event is coupled to a thermal bath consisting of an infinite number of harmonic oscillators, namely the bath phonons. The diagonalization of the corresponding Hamiltonian leads to a renormalization of the phonon frequencies in terms of the phonon friction or damping coefficient. Moreover, when there are adsorbates on the surface, this single-bath model can be extended to a two-bath model accounting for the effect induced by the adsorbates on the phonon lineshapes as well as their corresponding lineshapes.Comment: 14 pages, 2 figure

Stochastic theory of lineshape broadening in quasielastic He atom scattering with interacting adsorbates

The activated surface diffusion of interacting adsorbates is described in terms of the so-called interacting single adsorbate approximation, which is applied to the diffusion of Na atoms on Cu(001) for coverages up to 20% in quasielastic He atom scattering experiments. This approximation essentially consists of solving the standard Langevin equation with two noise sources and frictions: a Gaussian white noise accounting for the friction with the substrate, and a white shot noise characterized by a collisional friction simulating the adsorbate-adsorbate collisions. The broadenings undergone by the quasielastic peak are found to be in very good agreement with the experimental data reported at two surface temperatures 200 and 300 K.Comment: 6 pages, 3 figure

A generalized Chudley-Elliott vibration-jump model in activated atom surface diffusion

Here the authors provide a generalized Chudley-Elliott expression for activated atom surface diffusion which takes into account the coupling between both low-frequency vibrational motion (namely, the frustrated translational modes) and diffusion. This expression is derived within the Gaussian approximation framework for the intermediate scattering function at low coverage. Moreover, inelastic contributions (arising from creation and annihilation processes) to the full width at half maximum of the quasi-elastic peak are also obtained.Comment: (5 pages, 2 figures; revised version

Assessing metal bioaccumulation from estuarine sediments: comparative experimental results for the polychaete Arenicola marina

Purpose: The purpose of this paper is to compare three approaches for providing information on the bioaccumulation potential of metals from contaminated sediments to the deposit-feeding polychaete Arenicola marina. Materials and methods: We present metal (Ag, As, Cd, Cu, Pb and Zn) bioaccumulation results from field-collected sediments quantified through direct measurements of bioaccumulated concentrations in A. marina over a period of 30days under controlled laboratory exposures and compare these results with bioaccumulated metal concentrations in field-collected organisms from the same sites of collection of the sediments used in the laboratory exposures. For the metals for which model parameters are available (Ag, As, Cd and Zn), we also compare these results with biodynamic model predictions. We considered three UK estuaries characterised by a well-reported history of trace metal contamination and bioavailability in addition to the (control) site of collection of the worms. Results and discussion: The results from laboratory-exposed organisms showed that the standard 28-day exposure duration may be adequate to identify the potential for metal bioaccumulation in this polychaete at the sites considered here. However, the time course of bioaccumulated concentrations and the comparison with measured concentrations in field-collected worms show that a steady state has not been reached, confirming the need for extended exposure periods. The worms showed symptoms of stress in feeding and growth during the initial 10days of exposure and subsequent partial recovery during the following 20days, suggesting that stress was not always caused by sediment contamination but that it was likely associated with handling and acclimation. At this last stage of the exposure, a generalised biodynamic model was used to provide estimates of bioaccumulated metal concentrations and net accumulation rates in worms. Conclusions: The results of this study highlight the number of factors that should be considered for the interpretation of bioaccumulated metal concentrations in A. marina under laboratory exposures for contaminated sediment assessment, factors that appear to be common to most deposit-feeding polychaetes. A general biodynamic model proved to be a cost-effective method for an initial estimation of the extent and pattern of metal bioaccumulation under specified exposure condition

A constitutive model for analyzing martensite formation in austenitic steels deforming at high strain rates

This study presents a constitutive model for steels exhibiting SIMT, based on previous seminal works, and the corresponding methodology to estimate their parameters. The model includes temperature effects in the phase transformation kinetics, and in the softening of each solid phase through the use of a homogenization technique. The model was validated with experimental results of dynamic tensile tests on AISI 304 sheet steel specimens, and their predictions correlate well with the experimental evidence in terms of macroscopic stress–strain curves and martensite volume fraction formed at high strain rates. The work shows the value of considering temperature effects in the modeling of metastable austenitic steels submitted to impact conditions. Regarding most of the works reported in the literature on SIMT, modeling of the martensitic transformation at high strain rates is the distinctive feature of the present paper.The researchers of the University Carlos III of Madrid are indebted to the Comunidad Autónoma de Madrid (Project CCG10-UC3M/DPI-5596)) and to the Ministerio de Ciencia e Innovación de España (Project DPI/2008-06408) for the financial support received which allowed conducting part of this work. The authors express their thanks to Mr. Philippe and Mr. Tobisch from the company Zwick for the facilities provided to perform the tensile tests at high strain rates

A constitutive model for analyzing martensite formation in austenitic steels deforming at high strain rates

This study presents a constitutive model for steels exhibiting SIMT, based on previous seminal works, and the corresponding methodology to estimate their parameters. The model includes temperature effects in the phase transformation kinetics, and in the softening of each solid phase through the use of a homogenization technique. The model was validated with experimental results of dynamic tensile tests on AISI 304 sheet steel specimens, and their predictions correlate well with the experimental evidence in terms of macroscopic stress–strain curves and martensite volume fraction formed at high strain rates. The work shows the value of considering temperature effects in the modeling of metastable austenitic steels submitted to impact conditions. Regarding most of the works reported in the literature on SIMT, modeling of the martensitic transformation at high strain rates is the distinctive feature of the present paper.The researchers of the University Carlos III of Madrid are indebted to the Comunidad Autónoma de Madrid (Project CCG10-UC3M/DPI-5596)) and to the Ministerio de Ciencia e Innovación de España (Project DPI/2008-06408) for the financial support received which allowed conducting part of this work. The authors express their thanks to Mr. Philippe and Mr. Tobisch from the company Zwick for the facilities provided to perform the tensile tests at high strain rates