Atomistic studies of transformation pathways and energetics in plutonium

One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating candidate pathways and studying their energetics to garner insight into instabilities and energy barriers. The purpose of this work is to investigate the energetics of two transformation pathways for the delta to alpha' transformation in Pu that were recently proposed [Lookman et al., Phys. Rev. Lett. 100:145504, 2008] on the basis of symmetry. These pathways require the presence of either an intermediate hexagonal closed-packed (hcp) structure or a simple hexagonal (sh) structure. A subgroup of the parent fcc and the intermediate hexagonal structure, which has trigonal symmetry, facilitates the transformation to the intermediate hcp or sh structure. Phonons then break the translational symmetry from the intermediate hcp or sh structure to the final monoclinic symmetry of the alpha' structure. We perform simulations using the modified embedded atom method (MEAM) for Pu to investigate these candidate pathways. Our main conclusion is that the path via hcp is energetically favored and the volume change for both pathways essentially occurs in the second step of the transformation, i.e. from the intermediate sh or hcp to the monoclinic structure. Our work also highlights the deficiency of the current state-of-the-art MEAM potential in capturing the anisotropy associated with the lower symmetry monoclinic structure.Comment: 12 pages, 5 figures, accepted for publication in Philos. Ma

Alarm-Based Prescriptive Process Monitoring

Predictive process monitoring is concerned with the analysis of events produced during the execution of a process in order to predict the future state of ongoing cases thereof. Existing techniques in this field are able to predict, at each step of a case, the likelihood that the case will end up in an undesired outcome. These techniques, however, do not take into account what process workers may do with the generated predictions in order to decrease the likelihood of undesired outcomes. This paper proposes a framework for prescriptive process monitoring, which extends predictive process monitoring approaches with the concepts of alarms, interventions, compensations, and mitigation effects. The framework incorporates a parameterized cost model to assess the cost-benefit tradeoffs of applying prescriptive process monitoring in a given setting. The paper also outlines an approach to optimize the generation of alarms given a dataset and a set of cost model parameters. The proposed approach is empirically evaluated using a range of real-life event logs

Enhanced LoD concepts for virtual 3D city models

Virtual 3D city models contain digital three dimensional representations of city objects like buildings, streets or technical infrastructure. Because size and complexity of these models continuously grow, a Level of Detail (LoD) concept effectively supporting the partitioning of a complete model into alternative models of different complexity and providing metadata, addressing informational content, complexity and quality of each alternative model is indispensable. After a short overview on various LoD concepts, this paper discusses the existing LoD concept of the CityGML standard for 3D city models and identifies a number of deficits. Based on this analysis, an alternative concept is developed and illustrated with several examples. It differentiates between first, a Geometric Level of Detail (GLoD) and a Semantic Level of Detail (SLoD), and second between the interior building and ist exterior shell. Finally, a possible implementation of the new concept is demonstrated by means of an UML model

On the incompatibility of strains and its application to mesoscopic studies of plasticity

Structural transitions are invariably affected by lattice distortions. If the body is to remain crack-free, the strain field cannot be arbitrary but has to satisfy the Saint-Venant compatibility constraint. Equivalently, an incompatibility constraint consistent with the actual dislocation network has to be satisfied in media with dislocations. This constraint can be incorporated into strain-based free energy functionals to study the influence of dislocations on phase stability. We provide a systematic analysis of this constraint in three dimensions and show how three incompatibility equations accommodate an arbitrary dislocation density. This approach allows the internal stress field to be calculated for an anisotropic material with spatially inhomogeneous microstructure and distribution of dislocations by minimizing the free energy. This is illustrated by calculating the stress field of an edge dislocation and comparing it with that of an edge dislocation in an infinite isotropic medium. We outline how this procedure can be utilized to study the interaction of plasticity with polarization and magnetization.Comment: 6 pages, 2 figures; will appear in Phys. Rev.

Changes in terrestrial carbon storage during interglacials: a comparison between Eemian and Holocene

International audienceA complex earth system model (atmosphere and ocean general circulation models, ocean biogeochemistry and terrestrial biosphere) was used to perform transient simulations of two interglacial sections (Eemian, 128?113 ky B.P., and Holocene, 9 ky B.P.-present). The changes in terrestrial carbon storage during these interglacials were studied with respect to changes in the earth's orbit. The effect of different climate factors for the changes in carbon storage were studied in offline experiments in which the vegetation model was forced with only temperature, hydrological parameters, radiation, or CO2 concentration from the transient runs. Although temperature caused the largest anomalies in terrestrial carbon storage, the increase in storage due to forest expansion and increased photosynthesis in the high latitudes was nearly balanced by the decrease due to increased respiration. Large positive effects on carbon storage came from an enhanced monsoon circulation in the subtropics between 128 and 121 ky B.P. and between 9 and 6 ky B.P., and from increases in incoming radiation during summer for 45° to 70° N compared to a control run with present-day insolation. Compared to this control run, the net effect of these changes was a positive carbon storage anomaly of about 200 Pg C for 125 ky B.P. and 7 ky B.P., and a negative anomaly around 150 Pg C for 116 ky B.P. Although the net increases for Eemian and Holocene were rather similar, the causes of this differ substantially. The decrease in terrestrial carbon storage during the experiments was the main driver of an increase in atmospheric CO2 concentration for both the Eemian and the Holocene

The influence of transition metal solutes on dislocation core structure and values of Peierls stress and barrier in tungsten

Several transition metals were examined to evaluate their potential for improving the ductility of tungsten. The dislocation core structure and Peierls stress and barrier of $1/2$ screw dislocations in binary tungsten-transition metal alloys (W$_{1-x}$TM$_{x}$) were investigated using first principles electronic structure calculations. The periodic quadrupole approach was applied to model the structure of $1/2$ dislocation. Alloying with transition metals was modeled using the virtual crystal approximation and the applicability of this approach was assessed by calculating the equilibrium lattice parameter and elastic constants of the tungsten alloys. Reasonable agreement was obtained with experimental data and with results obtained from the conventional supercell approach. Increasing the concentration of a transition metal from the VIIIA group, i.e. the elements in columns headed by Fe, Co and Ni, leads to reduction of the $C^\prime$ elastic constant and increase of elastic anisotropy A=$C_{44}/C^\prime$. Alloying W with a group VIIIA transition metal changes the structure of the dislocation core from symmetric to asymmetric, similar to results obtained for W$_{1-x}$Re$_{x}$ alloys in the earlier work of Romaner {\it et al} (Phys. Rev. Lett. 104, 195503 (2010))\comments{\cite{WRECORE}}. In addition to a change in the core symmetry, the values of the Peierls stress and barrier are reduced. The latter effect could lead to increased ductility in a tungsten-based alloy\comments{\cite{WRECORE}}. Our results demonstrate that alloying with any of the transition metals from the VIIIA group should have similar effect as alloying with Re.Comment: 12 pages, 8 figures, 3 table

Bond-order potential for simulations of extended defects in tungsten

We present a bond-order potential (BOP) for the bcc transition metal tungsten. The bond-order potentials are a real-space semiempirical scheme for the description of interatomic interactions based on the tight-binding approximation. In the hierarchy of atomic-scale-modeling methods the BOPs thus provide a direct bridge between electronic-structure and atomistic techniques. Two variants of the BOP were constructed and extensively tested against accurate first-principles methods in order to assess the potentials\u27 reliability and applicability. A comparison of the BOP with a central-force potential is used to demonstrate that a correct description of directional mixed covalent and metallic bonds is crucial for a successful and fully transferable model. The potentials are applied in studies of low-index surfaces, symmetrical tilt grain boundaries, and dislocations

On the Propagation of Reaction Fronts in a Sandy Aquifer Over 20+ Years: Lessons From a Test Site in Northwestern Germany

Despite reduction measures, nitrate and aluminum concentrations remain high in aquifers in northwestern Europe. To evaluate the effectiveness of groundwater protection policies, the long-term fate of these contaminants in groundwater needs to be understood. The groundwater catchment of the Haren water works, NW Germany, was characterized hydrogeochemically in the late 1990s, which provides an opportunity to study the solute fronts over a two-decade period and conduct a post-audit of the predicted front movement. Results indicate that, despite a significant reduction of the atmospheric acid loads, the acidification of soil and groundwater at the forest site persists. Removal of sorbed aluminum is required to induce a noticeable improvement, which will take at least several decades. The unexpected appearance of nitrate at the site, caused by a land use change in 1998, highlights the need for long-term monitoring. Core data at the agricultural site show that the denitrification front has moved very little between 1998 and 2017, in accordance with previous forecasts. Denitrification by-products, mainly sulfate and nitrogen, have migrated from the upper into the lower aquifer. A reactive transport model demonstrated how the link between the regional groundwater flow, pyrite oxidation, and the temporal variability of the nitrate concentration in recharge water, as reconstructed from age tracers, result in the observed vertical distribution of sulfate and nitrogen. This study demonstrates how long-term monitoring, aided by model-based data interpretation, can be used to successfully study and predict the fate of contaminants in groundwater. © 2021. The Authors

Expression of SPAG7 and its regulatory microRNAs in seminal plasma and seminal plasma-derived extracellular vesicles of patients with subfertility

Seminal plasma contains a variety of extracellular vesicles (EVs) that deliver RNAs including microRNAs (miRNAs) molecules. However, the roles of these EVs along with their delivered RNAs and their interactions with male infertility are not clear. Sperm-associated antigen 7 (SPAG 7) is expressed in male germ cells and plays a crucial role in several biological functions associated with sperm production and maturation. In this study, we aimed to identify the post-transcriptional regulation of SPAG7 in seminal plasma (SF-Native) and seminal plasma-derived extracellular vesicles (SF-EVs) collected from 87 men undergoing infertility treatment. Among the multiple binding sites for miRNAs within its 3’UTR of SPAG7, we identifed the binding of four miRNAs (miR-15b-5p, miR195-5p, miR-424-5p, and miR-497-5p) to the 3’UTR of SPAG7 by the dual luciferase assays. Analyzing sperm, we found reduced mRNA expression levels of SPAG7 in SF-EVs and SF-Native samples from oligoasthenozoospermic men. By contrast, two miRNAs (miR-424-5p and miR-497-5p) form the SF-Native samples, and four miRNAs (miR-195-5p, miR-424-5p, miR-497-5p, and miR-6838-5p) from the SF-EVs samples showed signifcantly higher expression levels in oligoasthenozoospermic men. The expression levels of miRNAs and SPAG7 were signifcantly correlated with basic semen parameters. These fndings contribute signifcantly to our understanding of regulatory pathways in male fertility by showing a direct link between upregulated miRNA, notably miR-424, and downregulated SPAG7 both in seminal plasma and in plasma-derived EVs likely contributing to oligoasthenozoospermia