Development of numerical scheme for phase field crystal deformation simulation

The phase field crystal (PFC) method is anticipated as a new multiscale method, because this method can reproduce physical phenomena depending on atomic structures in metallic materials on the diffusion time scale. Although the PFC method has been applied to some phenomena, there are few studies related to evaluations of mechanical behaviors of materials by appropriate PFC simulation. In a previous work using the PFC method, tensile deformation simulations have been performed under conditions where the volume increases during plastic deformation. In this study, we developed a new numerical technique for PFC deformation simulation that can maintain a constant volume during plastic deformation. To confirm that the PFC model with the proposed technique can reproduce appropriate elastic and plastic deformations, we performed a series of deformation simulations in one and two-dimensions. In one- and two-dimensional single-crystal simulations, linear elastic responses were confirmed in a wide strain rate range. In bicrystal simulations, we could observe typical plastic deformations due to the generation, annihilation and movement of dislocations, and the interaction between the grain boundary and dislocations. Moreover, the deformation behaviors of a nanopolycrystalline structure at high temperature were simulated and the intergranular deformations caused by grain rotation and grain boundary migration were reproduced.     

Deformation-induced martensitic transformation behavior in cold-rolled and cold-drawn type 316 stainless steels

We investigate deformation-induced martensitic transformation behavior in cold-rolled and cold-drawn specimens of type 316 stainless steel. Deformation-induced martensite preferentially nucleates at the twin boundary between the austenite matrix and a deformation twin. In the cold-rolled specimen, martensite formed at the twin boundary has a Kurdjumov–Sachs (K–S) relationship with both the austenite matrix and the deformation twin (“double K–S relationship”). In the cold-drawn specimen, two kinds of deformation twins with different twin planes are typically formed, and therefore deformation-induced martensites are formed where the deformation twin boundaries intersect: martensite thus has an imperfect “triple K–S relationship” with the austenite matrix and the two deformation twins. The complicated crystallographic orientation relationship between austenite and martensite grains strongly restricts the formation of some variants of deformation-induced martensites. Because of the difference in number of nucleation sites in the cold-drawn and cold-rolled specimens, martensitic transformation is more enhanced in the former than in the latter.     

Mechanical behavior of a single polymer chain in a non-solvent

Mechanical properties of a single polystyrene chain in mixtures of dioxane and methanol were measured with AFM. The effect of the solubility of the surrounding liquid on mechanical behavior of a polymer chain was examined. In good and Θ solvents, the force-extension curves exhibit a freely jointed chain (FJC)-like trend with good reproducibility. In a non-solvent, the profile of force-extension curve was dependent on the extension speed: an FJC-like nature emerged at the lower speed of 200 nm/s while saw-toothed curves were obtained at the higher speed of 2000 nm/s. The shape of saw-toothed curves varied from measurement to measurement. A force relaxation was also observed in the non-solvent under a fixed extension distance after 2000 nm/s extension. The mechanical behavior in non-solvents suggests that inhomogeneous deformation of a PS chain occurs due to reduction of the chain mobility.     

Surface-catalyzed transformations of aqueous endosulfan

We report the effect of suspended solids on the oxidation and hydrolysis of the insecticide endosulfan (alpha and beta isomers) and its degradation products: endosulfan diol, endosulfan sulfate, endosulfan ether, and endosulfan lactone in 0.001 M NaHCO3 buffer (pH 8.15). Suspensions of sea sand, TiO2, alpha-Fe2O3, alpha-FeOOH, Laponite, and SiO2 all catalyzed the hydrolysis of endosulfan to the less toxic endosulfan diol. Suspended creek sediment (Bread and Butter Creek SC, 4% OC) inhibited endosulfan hydrolysis. Heterogeneous and homogeneous rate constants of endosulfan hydrolysis were measured and indicate that beta-endosulfan hydrolyzes faster than alpha-endosulfan. This observation was explained by a more stable transition state for beta-endosulfan that was confirmed with ab initio molecular orbital calculations (STO-6G) on the anionic intermediates of endosulfan hydrolysis. Rates of endosulfan hydrolysis over the different surfaces corresponded to their tritium-exchange site-density and suggest a mechanism involving surface coordination prior to nucleophilic attack. The oxidation of alpha-endosulfan and beta-endosulfan to the persistent pollutant endosulfan sulfate was not observed in this study.     

Application of nonlinear fitting and selection of the most fitted equation by AIC in stability test of pharmaceutical ingredients

We proposed a method for objectively selecting the most fitted rate equation among candidate rate equations based on chemical kinetics by both nonlinear regression analysis and Akaike's information criterion (AIC), to express the decrease of pharmaceutical ingredient as an appropriate equation. Pseudo-zero, first, and second-order rate equations were prepared as candidates beforehand, and AIC was introduced for selecting the most fitted rate equation among the candidates. We compared the proposed method to the Weibull method that expressed any decrease patterns as a single equation.

We quantified the contents of thiamine nitrate (VB1) and taurine after storage for one, three, and six months under 40°C-75% relative humidity by high-pressure liquid chromatography. Decrease patterns of each sample were most fitted to one of the candidate rate equations, that is, pseudo-zero, first, and second-order rate equations, respectively, and the degree of fit in the most fitted equation was superior to that of the Weibull method, except for the pseudo-first-order rate equation.

Moreover, we confirmed that the proposed method was considerably precise for estimating the stability of pharmaceuticals by comparing estimated residual rates and confidence intervals to experimental data.     

Data preprocessing and output evaluation of an autoassociative neural network model for online fault detection in virginiamycin production

In this study, an artificial autoassociative neural network (AANN) was used online to detect deviations from normal antibiotic production fermentation using conventional process variables. To improve the efficiency of extracting hidden information contained in multidimensional process variables, and to finally render the AANN adequate for fault detection, we explored the following methods: selection of process variables; preprocessing of data that involved normalizing the training data of the AANN; and evaluation of data that involved assessing the output of the AANN. A method for fault detection in virginiamycin M and S production by Streptomyces virginiae was successfully developed based on these techniques.     

Contrast behavior of a field lens with a wire‐grid PBS

Abstract— In an LCOS projection system, a wire‐grid PBS may be used to improve contrast and a field lens may be employed to simplify the projection lens. However, the combination of the two leads to a reduced contrast, which decreases with increasing field angle in one direction. In a representative arrangement, measured contrast with a mirror varied from over 10,000 in the center to 450 at the left and right edges. Contrast loss can be improved with a weaker field lens. The problem arises due to a phase delay between polarization states introduced by the wire grid. Polarization measurements show a +53‐nm phase delay with an axis parallel to the wire‐grid surface normal. Various compensation schemes are proposed in order to reduce the aforementioned loss of contrast.     

Highly reliable copper dual-damascene interconnects with self-formed MnSi/sub x/O/sub y/ barrier Layer

Copper (Cu) dual-damascene interconnects with a self-formed MnSi/sub x/O/sub y/ barrier layer were successfully fabricated. Transmission electron microscopy shows that approximately 2-nm thick and continuous MnSi/sub x/O/sub y/ layer was formed at the interface of Cu and dielectric SiO/sub 2/, and that no barrier was formed at the via bottom because no oxygen was at the via bottom during annealing. No leakage-current increase was observed, and electron energy loss analysis shows that no Cu was in SiO/sub 2/, suggesting that MnSi/sub x/O/sub y/ layer has sufficient barrier properties for Cu, and that the concept of self-forming barrier process works in Cu dual-damascene interconnects. Via chain yield of more than 90% and 50% reduction in via resistance were obtained as compared with physical vapor deposited tantalum barrier, because there is no barrier at the via bottom. In addition, no failure in the stress-induced voiding measurement was found even after a 1600-h testing. No failure in electromigration (EM) testing was found, as the electron flow is from the lower level interconnects through via up to upper level interconnects even after 1000-h testing. At least, four times EM lifetime improvement was obtained in the case of electron flow from upper level interconnect through via down to lower level interconnects. Significant EM lifetime improvement is due to no flux divergence site at the via bottom, resulting from there being no bottom barrier at the via.     

Crystallographic Orientation Dependence of the Schottky Properties of Au/SrTiO3 Junctions

Crystallographic orientation dependence of the Schottky properties of Au/Nb-doped SrTiO₃ (STO:Nb) junctions has been investigated using single crystals of STO:Nb (1 0 0) and (1 1 1). It is found from electrical properties that the Schottky barrier height (SBH) of the Au/STO:Nb junctions estimated from current density (J)-voltage (V) characteristics shows crystallographic orientation dependence, while the flat band voltage estimated from capacitance (C)-voltage (V) characteristics is independent of the orientation. Displacement currents originated from the junction capacitance have been clearly observed at reverse bias voltage even in a condition of dV/dt 8.75 × 10^–3 [V/s] because of large electrostatic permittivity of the STO, and the displacement currents also showed crystallographic orientation dependence. The different response in the electrical properties of the Schottky junctions suggests that electric properties of intrinsic low permittivity layers, which exist at Au/STO:Nb interfaces, have the crystallographic orientation dependence.