Dislocation nucleation in a thin Cu film from molecular dynamics simulations: Instability activation by thermal fluctuations

To elucidate the mechanism responsible for structural instability at the atomic level, atomistic modeling simulation of tension in a Cu thin film containing a notch was performed using an embedded-atom method potential and dislocation nucleation was observed. Mechanical stability during tension was analyzed by solving the eigenvalue problem of the Hessian matrix taking into account all the degrees of freedom of the atoms in the system. Since an eigenvalue designates the curvature of the potential energy landscape in the direction of the corresponding eigenvector, which indicates a deformation mode, the system is unstable under vanishing temperature at the critical strain (εc) when any eigenvalue is zero or negative. At a strain smaller than εc where all the eigenvalues are positive, atomic fluctuations due to finite temperature may cause structural instability. We found that the path of activated instability (dislocation emission from the notch) could be written with a linear combination of the eigenvectors having small eigenvalues obtained under a corresponding external strain at zero temperature. The energy landscape has a much lower hill along the mixed-mode path than along any single-mode paths. In a molecular dynamics simulation under finite temperature, components of deformation modes having small eigenvalues fluctuate at low frequency, which dominate the activation of instability

Ab initio study of stress-induced domain switching in PbTiO3

We investigated the atomistic and electronic structure of the 90° domain wall in PbTiO3 and the fundamental mechanism of domain switching induced by shear stress using first-principles density functional theory calculations within the local density approximation. Under strain-free condition, the magnitude of polarization at the center of the domain wall decreased by 20% from that of the bulk, and the direction rotated within the transition region of 1.3 nm. Under strain, the applied shear deformation concentrated near the 90° domain wall, and the domain wall began to migrate in a direction perpendicular to itself after the stress reached the critical magnitude of 152 MPa. The migration direction was governed by the shearing direction. During stress-induced domain switching, a Pb-O covalent bond at the center of the domain wall broke, and concurrently, another bond on the neighboring Pb-O site was formed with a large movement of the Pb atom. Thus, reconstruction of the Pb-O bond was associated with the domain switching

10 SCIENTIFIC HIGHLIGHT OF THE MONTH Ideal strength of nano-structured components

The ideal (theoretical) strength was originally defined as the stress or strain at which perfect crystal lattice became mechanically unstable with respect to arbitrary homogeneous infinitesimal deformation. This has been intensely investigated because the ultimate strength without defects is a fundamental mechanical characteristic of materials. In the analyses, the instability criteria have been studied on the basis of elastic constants. Recent developments in computational technology make it possible to analyze the ideal strength on the basis of quantum mechanics. On the other hand, it is well known that the mechanical strength of components is dependent not only on (1) material (atom species), but also on (2) loading condition and (3) structure. Because most studies on the strength in terms of atomic mechanics have focused on the factor (1) (materials), analysis has mainly been conducted on simple crystal consisting of perfect lattices (e.g. fcc and bcc) under simple loading conditions (e.g. tension), though some have explored the properties of bulk materials with defects (e.g. vacancy and grain boundary). Small atomic components (nano-structured components) such as nano-films, nano-wires (tubes) and nano-dots (clusters) possess their own beautiful

Characteristic market behaviors caused by intervention in a foreign exchange market

In foreign exchange markets monotonic rate changes can be observed in time scale of order of an hour on the days that governmental interventions took place. We estimate the starting time of an intervention using this characteristic behavior of the exchange rates. We find that big amount of interventions can shift the averaged rate about 1 yen per 1 dollar in an hour, and the rate change distribution becomes asymmetric for a few hours.

Visceral Fat Accumulation Is Associated with Asthma in Patients with Type 2 Diabetes

Objective. The number of patients with type 2 diabetes has increased in Japan, and type 2 diabetes has attracted attention as a risk factor for asthma. However, the risk factors for the development of asthma in patients with type 2 diabetes have not been determined. This study was performed to clarify whether visceral fat accumulation (VFA) and insulin resistance are risk factors for the development of asthma in patients with type 2 diabetes. Materials and Methods. A cross-sectional study was conducted. The study group comprised 15 patients with type 2 diabetes with asthma, and the control group comprised 145 patients with type 2 diabetes without asthma. Their fat distribution was evaluated by measuring the VFA by abdominal computed tomography at the umbilical level. Their glucose status was assessed by measuring the fasting plasma glucose (FPG) concentration, fasting immunoreactive insulin concentration, homeostasis model assessment (HOMA) index, and hemoglobin A1c concentration. Results. Among patients with type 2 diabetes, VFA was significantly greater in patients with asthma than those without asthma (P<0.0001). The FPG concentration, fasting immunoreactive insulin concentration, and HOMA index were higher in patients with asthma than those without asthma (P<0.05, P<0.0001, and P<0.0001, respectively). Multiple logistic regression analysis showed that VFA and the HOMA index were significantly associated with asthma in patients with type 2 diabetes (odds ratio, 1.78; 95% confidence interval, 1.31–3.89; P=0.0115 and odds ratio, 3.65; 95% confidence interval, 1.37–7.85; P=0.0078, respectively). Conclusions. Our data suggest that VFA and insulin resistance are associated with the development of asthma in patients with type 2 diabetes