Simulation of a finishing operation : milling of a turbine blade and influence of damping

Milling is used to create very complex geometries and thin parts, such as turbine blades. Irreversible geometric defects may appear during finishing operations when a high surface quality is expected. Relative vibrations between the tool and the workpiece must be as small as possible, while tool/workpiece interactions can be highly non-linear. A general virtual machining approach is presented and illustrated. It takes into account the relative motion and vibrations of the tool and the workpiece. Both deformations of the tool and the workpiece are taken into account. This allows predictive simulations in the time domain. As an example the effect of damping on the behavior during machining of one of the 56 blades of a turbine disk is analysed in order to illustrate the approach potential

The onset of magnetic order in fcc-Fe films on Cu(100)

On the basis of a first-principles electronic structure theory of finite temperature metallic magnetism in layered materials, we investigate the onset of magnetic order in thin (2-8 layers) fcc-Fe films on Cu(100) substrates. The nature of this ordering is altered when the systems are capped with copper. Indeed we find an oscillatory dependence of the Curie temperatures as a function of Cu-cap thickness, in excellent agreement with experimental data. The thermally induced spin-fluctuations are treated within a mean-field disordered local moment (DLM) picture and give rise to layer-dependent `local exchange splittings' in the electronic structure even in the paramagnetic phase. These features determine the magnetic intra- and interlayer interactions which are strongly influenced by the presence and extent of the Cu cap.Comment: 13 pages, 3 figure

Local Charge Excesses in Metallic Alloys: a Local Field Coherent Potential Approximation Theory

Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of charges in the whole crystal. By including local external fields in the single site Coherent Potential Approximation theory, we develop a novel theoretical scheme in which the local charge excesses for random alloys can be obtained as the responses to local external fields. Our model maintains all the computational advantages of a single site theory but allows for full charge relaxation at the impurity sites. Through applications to CuPd and CuZn alloys, we find that, as a general rule, non linear charge rearrangements occur at the impurity site as a consequence of the complex phenomena related with the electronic screening of the external potential. This nothwithstanding, we observe that linear relations hold between charge excesses and external potentials, in quantitative agreement with the mentioned supercell calculations, and well beyond the limits of linearity for any other site property.Comment: 11 pages, 1 table, 7 figure

SMART 6: recent updates and new developments

Simple modular architecture research tool (SMART) is an online tool (http://smart.embl.de/) for the identification and annotation of protein domains. It provides a user-friendly platform for the exploration and comparative study of domain architectures in both proteins and genes. The current release of SMART contains manually curated models for 784 protein domains. Recent developments were focused on further data integration and improving user friendliness. The underlying protein database based on completely sequenced genomes was greatly expanded and now includes 630 species, compared to 191 in the previous release. As an initial step towards integrating information on biological pathways into SMART, our domain annotations were extended with data on metabolic pathways and links to several pathways resources. The interaction network view was completely redesigned and is now available for more than 2 million proteins. In addition to the standard web access to the database, users can now query SMART using distributed annotation system (DAS) or through a simple object access protocol (SOAP) based web service

Collapse of a region of the magnetic phase diagram of elemental terbium under a strain-induced Lifshitz transition

AC susceptibility and neutron scattering measurements are used to study the magnetic field-temperature magnetic phase diagram of a Tb single crystal under uniaxial tension along its hexagonal c axis. An external magnetic field is applied in the basal plane. We focus on the region in the phase diagram that corresponds to the helical antiferromagnetic phase and find that this region collapses when the uniaxial tension is increased beyond a critical value as low as 600 bar. There are strong reasons to associate this collapse with an underlying Lifshitz transition in the Fermi surface of Tb's valence electrons. We use a finite-temperature ab initio theory to analyze our measurements, obtaining a pressure-temperature magnetic phase diagram in very good agreement with experiment. Our calculations indicate that short- and long-range magnetic order has a crucial effect on the Fermi surface nesting and consequent magnetism of Tb

First-Principles Dynamical Coherent-Potential Approximation Approach to the Ferromagnetism of Fe, Co, and Ni

Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + $U$ Hamiltonian in the Tight-Binding Linear Muffintin Orbital (TB-LMTO) representation. The Hamiltonian includes the transverse spin fluctuation terms. Numerical calculations have been performed within the harmonic approximation with 4th-order dynamical corrections. Calculated single-particle densities of states in the ferromagnetic state indicate that the dynamical effects reduce the exchange splitting, suppress the band width of the quasi-particle state, and causes incoherent excitations corresponding the 6 eV satellites. Results of the magnetization vs temperature curves, paramagnetic spin susceptibilities, and the amplitudes of local moments are presented. Calculated Curie temperatures ($T_{\rm C}$) are reported to be 1930K for Fe, 2550K for Co, and 620K for Ni; $T_{\rm C}$ for Fe and Co are overestimated by a factor of 1.8, while $T_{\rm C}$ in Ni agrees with the experimental result. Effective Bohr magneton numbers calculated from the inverse susceptibilities are 3.0 $\mu_{\rm B}$ (Fe), 3.0 $\mu_{\rm B}$ (Co), and 1.6 $\mu_{\rm B}$ (Ni), being in agreement with the experimental ones. Overestimate of $T_{\rm C}$ in Fe and Co is attributed to the neglects of the higher-order dynamical effects as well as the magnetic short range order.Comment: 10 pages, 13 figure

The association between heterosexual anal intercourse and HIV acquisition in three prospective cohorts of women

The extent to which receptive anal intercourse (RAI) increases the HIV acquisition risk of women compared to receptive vaginal intercourse (RVI) is poorly understood. We evaluated RAI practice over time and its association with HIV incidence during three prospective HIV cohorts of women: RV217, MTN-003 (VOICE), and HVTN 907. At baseline, 16% (RV 217), 18% (VOICE) of women reported RAI in the past 3 months and 27% (HVTN 907) in the past 6 months, with RAI declining during follow-up by around 3-fold. HIV incidence in the three cohorts was positively associated with reporting RAI at baseline, albeit not always significantly. The adjusted hazard rate ratios for potential confounders (aHR) were 1.1 (95% Confidence interval: 0.8-1.5) for VOICE and 3.3 (1.6-6.8) for RV 217, whereas the ratio of cumulative HIV incidence by RAI practice was 1.9 (0.6-6.0) for HVTN 907. For VOICE, the estimated magnitude of association increased slightly when using a time-varying RAI exposure definition (aHR = 1.2; 0.9-1.6), and for women reporting RAI at every follow-up survey (aHR = 2.0 (1.3-3.1)), though not for women reporting higher RAI frequency (> 30% acts being RAI vs. no RAI in the past 3 months; aHR = 0.7 (0.4-1.1)). Findings indicated precise estimation of the RAI/HIV association, following multiple RVI/RAI exposures, is sensitive to RAI exposure definition, which remain imperfectly measured. Information on RAI practices, RAI/RVI frequency, and condom use should be more systematically and precisely recorded and reported in studies looking at sexual behaviors and HIV seroconversions; standardized measures would aid comparability across geographies and over time

Regulation of genomic and biobanking research in Africa: a content analysis of ethics guidelines, policies and procedures from 22 African countries

Background: The introduction of genomics and biobanking methodologies to the African research context has also introduced novel ways of doing science, based on values of sharing and reuse of data and samples. This shift raises ethical challenges that need to be considered when research is reviewed by ethics committees, relating for instance to broad consent, the feedback of individual genetic findings, and regulation of secondary sample access and use. Yet existing ethics guidelines and regulations in Africa do not successfully regulate research based on sharing, causing confusion about what is allowed, where and when. Methods: In order to understand better the ethics regulatory landscape around genomic research and biobanking, we conducted a comprehensive analysis of existing ethics guidelines, policies and other similar sources. We sourced 30 ethics regulatory documents from 22 African countries. We used software that assists with qualitative data analysis to conduct a thematic analysis of these documents. Results: Surprisingly considering how contentious broad consent is in Africa, we found that most countries allow the use of this consent model, with its use banned in only three of the countries we investigated. In a likely response to fears about exploitation, the export of samples outside of the continent is strictly regulated, sometimes in conjunction with regulations around international collaboration. We also found that whilst an essential and critical component of ensuring ethical best practice in genomics research relates to the governance framework that accompanies sample and data sharing, this was most sparingly covered in the guidelines. Conclusions: There is a need for ethics guidelines in African countries to be adapted to the changing science policy landscape, which increasingly supports principles of openness, storage, sharing and secondary use. Current guidelines are not pertinent to the ethical challenges that such a new orientation raises, and therefore fail to provide accurate guidance to ethics committees and researchers