Atomistic simulations of grain boundary migration in copper

While the motion of twist boundaries can be readily studied by atomistic simulations with molecular dynamics (MD) under the action of an elastic driving force, the approach fails for tilt boundaries. This is due to the interaction of the elastic stress with the grain boundary (GB) structure, which causes plastic strain by GB sliding. A novel concept, the orientation correlated driving force, is introduced to circumvent this problem. It is shown that this concept can be successfully applied to the study of the migration of tilt boundaries. The migration behavior of several twist and tilt GBs was investigated. The transition from low-to high-angle boundaries can be captured, and a structural transition of tilt boundaries was found at high temperatures, which also affected the migration behavior. The results compare well with experimental results of the motion high-angle boundaries, but for low-angle boundaries, the agreement is poor. This article is based on a presentation made in the “Hillert Symposium on Thermodynamics & Kinetics of Migrating Interfaces in Steels and Other Complex Alloys,” December 2–3, 2004, organized by The Royal Institute of Technology in Stockholm, Sweden.     

Reliable eye-diagram analysis of data links via device macromodels

This paper addresses the impact of device macromodels on the accuracy of signal integrity and performance predictions for critical digital interconnecting systems. It exploits nonlinear parametric models for both single-ended and differential devices, including the effects of power supply fluctuations and receiver bit detection. The analysis demonstrates that the use of well-designed macromodels dramatically speeds up the simulation as well it preserves timing accuracy even for long bit sequences.     

Production of compounded asphalts of improved quality

Paving-and roofing-grade asphalts were obtained at LUKOIL-Permnefteorgsintez Ltd. by mixing peroxidized asphalt and a number of high-boiling unoxidized petroleum products in certain ratios. The asphalts obtained have improved performance characteristics: high plasticity and low brittleness temperature. __________ Translated from Khimiya i Tekhnologiya Topliv i Masel, No. 2, pp. 26–28, May–June, 2006.     

Design of a retention tank: comparison of stormwater quality models with various levels of complexity.

Stormwater quality simulation models are useful tools for the design and management of sewer systems. Modelling results are highly sensitive to experimental data used for calibration. This sensitivity is examined for three modelling approaches of various complexities (site mean concentration approach, event mean concentration approach and build-up, washoff and transport modelling approach) applied to a typical case study (design of a dry detention tank), accounting for the variability of calibration data and their effect on simulation results. Calibrated models with different calibration data sets were used to simulate 3 years of rainfall with different retention tank specific volumes. Annual pollutant load interception efficiencies were determined. Simulations results revealed (i) that there is no advantage in using the EMC model compared to the SMC model and (ii) that the BWT model resulted in higher design ratios than those given by the SMC/hydraulic approach. For both EMC and BWT models, using an increasing number n of events for calibration leads to narrower confidence intervals for the design ratios. It is crucial for design ratios to account for successive storm events in chronological order and to account for the maximum allowable flow to be transferred to the downstream WWTP.     

Catalytic epoxidation of olefins in the presence of a vanadyl porphyrin complex

It was found that vanadyl porphyrin complexes synthesized from petroleum metal porphyrin concentrates stimulated epoxidation during the olefin oxygenation process. The yields of obtained oxiranes turned out to be 38–75%, depending on the olefin structure. An epoxidation mechanism that suggests the formation of a protonated dioxygen adduct as an intermediate during oxygenation of olefins in the presence of vanadyl porphyrin complexes was proposed. An analogy is drawn between the epoxide formation reaction upon the catalytic oxygenation of olefins and the Prilezhaev reaction.     

Note on B-splines, wavelet scaling functions, and Gabor frames

Let g be a continuous, compactly supported function on such that the integer translates of g constitute a partition of unity. We show that the Gabor system (g,a,b), with window g and time-shift and frequency-shift parameters a,b>0 has no lower frame bound larger than 0 if b=2,3,... and a>0. In particular, (g,a,b) is not a Gabor frame if g is a continuous, compactly supported wavelet scaling function and if b=2,3,... and a>0. We give an example for our result for the case that g=B/sub 1/, the triangle function supported by [-1,1], by showing pictures of the canonical dual corresponding to (g,a,b) where ab=1/4 and b crosses the lines N=2,3,.     

On the origin of strain hardening in glassy polymers

The influence of network density on the strain hardening behaviour of amorphous polymers is studied. The network density of polystyrene is altered by blending with poly(2,6-dimethyl-1,4-phenylene-oxide) and by cross-linking during polymerisation. The network density is derived from the rubber-plateau modulus determined by dynamic mechanical thermal analysis. Subsequently uniaxial compression tests are performed to obtain the intrinsic deformation behaviour and, in particular, the strain hardening modulus. At room temperature, the strain hardening modulus proves to be proportional to the network density, irrespective of the nature of the network, i.e. physical entanglements or chemical cross-links. With increasing temperature, the strain hardening modulus is observed to decrease. This decrease appears to be related to the influence of thermal mobility of the chains, determined by the distance to the glass-transition temperature (T−T_g).     

Structure, properties, and thermal stability of nanocrystallite Fe-Ti-N soft magnetic films

We deposited Fe-Ti-N magnetic films with a high sputtering power of 7 W/cm/sup 2/. When the composition of the films was in the range of Fe-Ti(3.9 at.%)-N(8.8 at.%) to Fe-Ti(3.3 at.%)-N(13.5 at.%), the films were composed of /spl alpha/' and Ti/sub 2/N precipitates. With the addition of nitrogen, 4/spl pi/M/sub s/ became higher than that of pure iron, reaching a maximum of 23.8 kG. At the same time, H/sub c/ was reduced to a minimum of 1.12 Oe. The best films can meet the needs of the recording head in dual-element giant magnetoresistive/inductive heads, yielding high storage density (10 Gb/in/sup 2/). The incorporation of N in /spl alpha/-Fe brought about the /spl alpha/' phase with its higher saturation magnetization. Ti additions inhibited the equilibrium decomposition /spl alpha/'/spl rarr//spl alpha/+/spl gamma/'. Because H/sub C//sup D//spl prop/D/sup 6/, where D is average grain diameter, grain size control is very important. The nitrogen induces severe distortion of the /spl alpha/' lattice, which can cause the grains to break into pieces and reduce the grain size. High sputtering power also led to the formation of fine grains, with diameter in the order of 14 nm. Probably Ti/sub 2/N is preferentially precipitated on the grain boundary, pinning the grain boundary and stabilizing the grain size during high-temperature heat treatment. The temperature limit for stability of the structure and its associated low coercivity was not less than 520/spl deg/C.     

Experimental and modeling approaches of MR behaviors under large step strains

Rheological properties of MR fluids under large step strain shear are presented in this paper. The experiments were carried out using a rheometer with parallel-plate geometry. Under the large step strain shear, MR fluids behave as nonlinear viscoelastic properties, where the stress relaxation modulus, G(t, γ), shows a decreasing trend with step strain. The experimental results indicate that G(t, γ) obeys time-strain separability. Thus, a mathematical form based on finite exponential serials is proposed to predict MR behavior. In this model, G(t, γ) is represented as the product of a linear stress relaxation, G(t), and the damping function, h(γ), i.e. G(t, γ)=G(t) h(γ). G(t) is simply represented as a three-parameter exponential serial and h(γ) has a sigmoidal form with two parameters. The parameters are identified by adopting an efficient optimization method proposed by Stango et al. The comparison between the experimental results and the model-predicted values indicates that this mathematical model can accurately predict MR behavior.