Solubility and partitioning of impurities in Be alloys

The most energetically favourable accommodation processes for common impurities and alloying elements in Be metal and Be-Fe-Al intermetallics were investigated using atomic scale simulations. Fe additions, combined with suitable heat treatments, may scavange Al and Si through their incorporation into the FeBe₅ intermetallic. In the absence of Fe, Al and Si will not be associated with Be metal. Li and Mg are also not soluble, but may react with other impurities if present (such as Al or H). Mg may also form the MgBe₁₃ intermetallic phase under certain conditions. He and H exhibit negligible solubility in all phases investigated and whilst He will tend to form bubbles, H can precipitate as BeH₂. Similarly, C additions will form the stable compound Be₂C. Finally, oxygen exhibits a strong affinity to Be, exhibiting both some degree of solubility in all phases considered here (though especially metallic Be) and a highly favourable energy of formation for BeO

Importance of elastic finite-size effects: Neutral defects in ionic compounds

Small system sizes are a well-known source of error in density functional theory (DFT) calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds, electrostatic finite-size effects have been well characterized, but self-interaction of charge-neutral defects is often discounted or assumed to follow an asymptotic behavior and thus easily corrected with linear elastic theory. Here we show that elastic effects are also important in the description of defects in ionic compounds and can lead to qualitatively incorrect conclusions if inadequately small supercells are used; moreover, the spurious self-interaction does not follow the behavior predicted by linear elastic theory. Considering the exemplar cases of metal oxides with fluorite structure, we show that numerous previous studies, employing 96-atom supercells, misidentify the ground-state structure of (charge-neutral) Schottky defects. We show that the error is eliminated by employing larger cells (324, 768, and 1500 atoms), and careful analysis determines that elastic, not electrostatic, effects are responsible. The spurious self-interaction was also observed in nonoxide ionic compounds irrespective of the computational method used, thereby resolving long-standing discrepancies between DFT and force-field methods, previously attributed to the level of theory. The surprising magnitude of the elastic effects is a cautionary tale for defect calculations in ionic materials, particularly when employing computationally expensive methods (e.g., hybrid functionals) or when modeling large defect clusters. We propose two computationally practicable methods to test the magnitude of the elastic self-interaction in any ionic system. In commonly studied oxides, where electrostatic effects would be expected to be dominant, it is the elastic effects that dictate the need for larger supercells: greater than 96 atoms

The bonding of H in Zr under strain

Accurate computer simulation is important for understanding the role of irradiation-induced defects in zirconium alloys found in nuclear reactors. Of particular interest is the distribution and trapping of hydrogen, and the formation of zirconium hydride. These simulations require an accurate representation of Zr-H bonding in order to predict the behaviour of H around atomic-scale defects, dislocation lines, and dislocation loops. Here we explore the bonding of H in Zr under strain, how well it is represented by state-of-the-art Embedded Atom Method (EAM) potentials, and what physics is needed for an accurate representation in a Linear Combination of Atomic Orbitals (LCAO) Density Functional Theory (DFT) framework. For H in dilute solution under hydrostatic strain in the range -10% to +10%, solution energies and Zr-H bond lengths computed using EAM potentials are found to be in poor agreement with plane-wave DFT results. We note that the bond lengths are in a poor agreement even in equilibrium. LCAO basis sets are used to explore the importance of electron distribution around H atoms, and the transfer of electrons between H and Zr. The electron distribution around H atoms is found to be important to the explanation of the difference between octahedral and tetrahedral interstitial sites for H, with H in a tetrahedral site having very similar bonding to H in zirconium hydrides. The interatomic electron transfer has a smaller impact but is needed for maximum accuracy

Molecular dynamic simulation on temperature evolution of SiC under directional microwave radiation

Silicon carbide (SiC) is widely used as the substrate for high power electronic devices as well as susceptors for microwave (MW) heating. The dynamics of microwave interaction with SiC is not fully understood, especially at the material boundaries. In this paper, we used the molecular dynamics simulation method to study the temperature evolution during the microwave absorption of SiC under various amplitudes and frequencies of the microwave electric field. Directional MW heating of a SiC crystal slab bounded by surfaces along [100] crystallographic direction shows significantly faster melting when the field is applied parallel to the surface compared to when applied perpendicular

Using molecular dynamics to predict the solidus and liquidus of mixed oxides (Th,U)O2, (Th,Pu)O2 and (Pu,U)O2

Molecular dynamics (MD) was used to establish a mechanistic basis for the experimentally observed reduction in liquidus and solidus temperatures below the melting point of the end-members for the mixed oxides (Th, U)O2, (Th, Pu)O2 and (Pu, U)O2. This dip is found at additions of the oxide with higher melting point to the oxide with the lower melting point. There are many causes suggested for the dip; here the distribution of the cation Frenkel energy for the mixed oxides caused by the local environment is proposed as a contributor. Furthermore, a variant of the moving interface method which yields information on the position of the solidus and liquidus boundaries, is used to predict the phase diagrams of these systems

The formation and structure of Fe-Mn-Ni-Si solute clusters and G-phase precipitates in steels

Solute clustering and G-phase precipitation cause hardening phenomena observed in some low alloy and stainless steels, respectively. Density functional theory was used to investigate the energetic driving force for the formation of these precipitates, capturing temperature effects through analysis of the system's configurational and magnetic entropies. It is shown that enrichment of Mn, Ni and Si is thermodynamically favourable compared to the dilute ferrite matrix of a typical A508 low alloy steel. We predict the ordered G-phase to form preferentially rather than a structure with B2-type ordering when the Fe content of the system falls below 10–18 at. %. The B2 → G-phase transformation is predicted to occur spontaneously when vacancies are introduced into the B2 structure in the absence of Fe

Postdictive Modulation of Visual Orientation

The present study investigated how visual orientation is modulated by subsequent orientation inputs. Observers were presented a near-vertical Gabor patch as a target, followed by a left- or right-tilted second Gabor patch as a distracter in the spatial vicinity of the target. The task of the observers was to judge whether the target was right- or left-tilted (Experiment 1) or whether the target was vertical or not (Supplementary experiment). The judgment was biased toward the orientation of the distracter (the postdictive modulation of visual orientation). The judgment bias peaked when the target and distracter were temporally separated by 100 ms, indicating a specific temporal mechanism for this phenomenon. However, when the visibility of the distracter was reduced via backward masking, the judgment bias disappeared. On the other hand, the low-visibility distracter could still cause a simultaneous orientation contrast, indicating that the distracter orientation is still processed in the visual system (Experiment 2). Our results suggest that the postdictive modulation of visual orientation stems from spatiotemporal integration of visual orientation on the basis of a slow feature matching process

Distortions of Subjective Time Perception Within and Across Senses

Background: The ability to estimate the passage of time is of fundamental importance for perceptual and cognitive processes. One experience of time is the perception of duration, which is not isomorphic to physical duration and can be distorted by a number of factors. Yet, the critical features generating these perceptual shifts in subjective duration are not understood. Methodology/Findings: We used prospective duration judgments within and across sensory modalities to examine the effect of stimulus predictability and feature change on the perception of duration. First, we found robust distortions of perceived duration in auditory, visual and auditory-visual presentations despite the predictability of the feature changes in the stimuli. For example, a looming disc embedded in a series of steady discs led to time dilation, whereas a steady disc embedded in a series of looming discs led to time compression. Second, we addressed whether visual (auditory) inputs could alter the perception of duration of auditory (visual) inputs. When participants were presented with incongruent audio-visual stimuli, the perceived duration of auditory events could be shortened or lengthened by the presence of conflicting visual information; however, the perceived duration of visual events was seldom distorted by the presence of auditory information and was never perceived shorter than their actual durations. Conclusions/Significance: These results support the existence of multisensory interactions in the perception of duration and, importantly, suggest that vision can modify auditory temporal perception in a pure timing task. Insofar as distortions in subjective duration can neither be accounted for by the unpredictability of an auditory, visual or auditory-visual event, we propose that it is the intrinsic features of the stimulus that critically affect subjective time distortions

Relativistic Compression and Expansion of Experiential Time in the Left and Right Space

Time, space and numbers are closely linked in the physical world. However, the relativistic-like effects on time perception of spatial and magnitude factors remain poorly investigated. Here we wanted to investigate whether duration judgments of digit visual stimuli are biased depending on the side of space where the stimuli are presented and on the magnitude of the stimulus itself. Different groups of healthy subjects performed duration judgment tasks on various types of visual stimuli. In the first two experiments visual stimuli were constituted by digit pairs (1 and 9), presented in the centre of the screen or in the right and left space. In a third experiment visual stimuli were constituted by black circles. The duration of the reference stimulus was fixed at 300 ms. Subjects had to indicate the relative duration of the test stimulus compared with the reference one. The main results showed that, regardless of digit magnitude, duration of stimuli presented in the left hemispace is underestimated and that of stimuli presented in the right hemispace is overestimated. On the other hand, in midline position, duration judgments are affected by the numerical magnitude of the presented stimulus, with time underestimation of stimuli of low magnitude and time overestimation of stimuli of high magnitude. These results argue for the presence of strict interactions between space, time and magnitude representation on the human brain

Atypicalities in Perceptual Adaptation in Autism Do Not Extend to Perceptual Causality

A recent study showed that adaptation to causal events (collisions) in adults caused subsequent events to be less likely perceived as causal. In this study, we examined if a similar negative adaptation effect for perceptual causality occurs in children, both typically developing and with autism. Previous studies have reported diminished adaptation for face identity, facial configuration and gaze direction in children with autism. To test whether diminished adaptive coding extends beyond high-level social stimuli (such as faces) and could be a general property of autistic perception, we developed a child-friendly paradigm for adaptation of perceptual causality. We compared the performance of 22 children with autism with 22 typically developing children, individually matched on age and ability (IQ scores). We found significant and equally robust adaptation aftereffects for perceptual causality in both groups. There were also no differences between the two groups in their attention, as revealed by reaction times and accuracy in a change-detection task. These findings suggest that adaptation to perceptual causality in autism is largely similar to typical development and, further, that diminished adaptive coding might not be a general characteristic of autism at low levels of the perceptual hierarchy, constraining existing theories of adaptation in autism.16 page(s