An Enthalpy Landscape View of Homogeneous Melting in Crystals

A detailed analysis of homogeneous melting in crystalline materials modeled by empirical interatomic potentials is presented using the theory of inherent structures.We show that the homogeneous melting of a perfect, infinite crystalline material can be inferred directly from the growth exponent of the inherent structure density-of-states distribution expressed as a function of formation enthalpy. Interestingly, this growth is already established by the presence of very few homogeneously nucleated point defects in the form of Frenkel pairs. This finding supports the notion that homogeneous melting is appropriately defined in terms of a one-phase theory and does not require detailed consideration of the liquid phase. We then apply this framework to the study of applied hydrostatic compression on homogeneous melting and show that the inherent structure analysis used here is able to capture the correct pressure-dependence for two crystalline materials, namely silicon and aluminum. The coupling between the melting temperature and applied pressure arises through the distribution of formation volumes for the various inherent structures

Monte Carlo Analysis of Stress-Directed Phase Segregation in Binary Thin Film Alloys Under Nonisothermal Annealing

The use of patterned stress fields to direct phase separation in thin film alloys is investigated computationally with Monte Carlo simulations in which atomic interactions are represented by a Lennard-Jones potential. We show that careful design of annealing schedules based on consideration of the system phase diagram can lead to vastly enhanced patterning kinetics. In particular, by avoiding the low temperature formation of highly stable nuclei within the entire system, the kinetics of patterning are accelerated by rapid monomerdiffusion, rather than classical Ostwald ripening in which small precipitates must dissolve to feed larger ones

Detailed Microscopic Analysis of Self-interstitial Aggregation in Silicon. II. Thermodynamic Analysis of Single Clusters

We analyze results generated by large-scale molecular-dynamics simulations of self-interstitial clusters in crystalline silicon using a recently developed computational method for probing the thermodynamics of defects in solids. In this approach, the potential-energy landscape is sampled with lengthy molecular-dynamics simulations and repeated energy minimizations in order to build distribution functions that quantitatively describe the formation thermodynamics of a particular defect cluster. Using this method, a comprehensive picture for interstitial aggregation is proposed. In particular, we find that both vibrational and configuration entropic factors play important roles in determining self-interstitial cluster morphology. In addition to the expected role of temperature, we also find that applied (hydrostatic) pressure and the commensurate lattice strain greatly influence the resulting aggregation pathways. Interestingly, the effect of pressure appears to manifest not by altering the thermodynamics of individual defect configurations but rather by changing the overall energy landscape associated with the defect. These effects appear to be general and are predicted using multiple, well-tested, empirical interatomic potentials for silicon. Our results suggest that internal stress environments within a silicon wafer (e.g., created by ion implantation) could have profound effects on the observed selfinterstitial cluster morphology

Atomistic Analysis of Phase Segregation Patterning in Binary Thin Films Using Applied Mechanical Fields

The patterned compositional evolution in thin films of a binary alloy controlled by modulated stress fields is studied by employing Monte Carlo simulations. General features of stress-patterned phase segregation are probed using a binary Lennard-Jones potential in which the lattice misfit between the two components of the alloy is varied systematically. In general, patterning of the microstructure is found to be more robust in the low-mismatch binary systems because large lattice mismatch promotes plastic, and therefore, irreversible relaxation, during annealing. It is shown that some control over the relaxation process can be achieved by careful design of the applied thermal annealing history. Additional calculations have been performed using two other potentials for binary metallic systems, an embedded-atom method (EAM) potential for Cu–Ag and a modified embedded-atom method (MEAM) potential for Cu–Ni that represent examples of high and low-mismatched systems, respectively. The results obtained with generic Lennard-Jones potentials are in excellent agreement with those from the EAM and MEAM potentials suggesting that it is possible to derive general guidelines for accomplishing stress-patterned segregation in a variety of thin films of binary alloys

Endophytic Fungi of Tomato and Their Potential Applications for Crop Improvement

In this work, considerations are made to the effects and methods of introduction and detection of Endophytic Fungi on tomato plants, consolidating in a review the main findings that regard pest and pathogen control, and improvement of plant performance. Moreover, a survey was undertaken of the naturally occurring constitutive endophytes present in this horticultural crop, with the aim to evaluate the potential role in the selection of new beneficial Endophytic Fungi useful for tomato crop improvement

On-lattice kinetic Monte Carlo simulations of point defect aggregation in entropically influenced crystalline systems

An on-lattice kinetic Monte Carlo model of vacancy aggregation in crystalline silicon is parametrized using direct regression to evolution data from nonequilibrium molecular dynamics simulations. The approach bypasses the need to manually compute an energy barrier for each possible transition and leads to an excellent, robust representation of the molecular dynamics data. We show that the resulting lattice kinetic Monte Carlo model correctly captures the behavior of the real, continuous space system by properly accounting for continuous space entropic effects, which are often neglected in lattice-based models of atomistic processes. These contributions are particularly important at the high temperatures relevant to many steps in semiconductor materials processing

Magnetic resonance imaging landmarks for preoperative localization of inferior medial genicular artery: a proof of concept analysis

The joint line is a useful landmark to identify IMGAcourse during knee surgery. The IMGA course is closerto the joint line and to the border of the medial tibialplateau in females than in males. Although the interindi-vidual variability these results should be taken into ac-count when performing all surgical procedures involvingthe medial aspect of the knee. Similar interindividualdistances were observed between IMGA and semimem-branosus tendon insertion regardless of gender. How-ever, the proximity to this tendon should be consideredespecially during specific cases of ligamentous balancingin TKA procedure

Poisoning by non-edible squash: retrospective series of 353 patients from French Poison Control Centers

CONTEXT: Among the numerous varieties of squash that exist, some are edible while other bitter-tasting ones are not fit for human consumption. Cases of confusion seem to be multiplying and are characterized by digestive problems (diarrhea, vomiting, and abdominal pain). METHODS: This is a descriptive retrospective study of cases of exposure reported to French Poison Control Centers between 1 January 2012 and 12 December 2016. RESULTS: 353 patients were included, with 71.7% belonging to collective cases of poisoning. The male to female sex ratio was 0.75 for an average age of 38.2 ± 23.6 years. The circumstances of exposure were dietary for 337 patients (95.5%). The majority of the squash consumed was purchased at a store (55.8%) but some also came from the garden (25.5%). 204 patients (57.8%) mostly presented with diarrhea, vomiting, abdominal pain, sometimes with the consequent dehydration, hypotension, tachycardia, headaches, or vertigo. There were no deaths or severe (Poisoning Severity Score (PSS) 3) cases, but there were 14 patients (4.0%) of moderate severity, 190 patients (53.8%) of minor severity (PSS 1), and 149 patients (42.2%) without severity (PSS 0) but among which we include the bitter taste of the squash. The average age of PSS 2 patients was significantly (p = .003) older than that of the PSS <2 patients. CONCLUSION: As the first consequential series in Europe, our study shows that exposure to non-edible squash is frequent. Usually benign, poisoning could be the consequence of the irritating effect of certain cucurbits, the molecules responsible for the taste and toxicity of the fruits. In terms of prevention therefore, we recommend disposing of any squash with a bitter taste