Computational Materials – TechConnect Briefs

Ab initio Molecular Dynamics Simulations of Aluminum Ion Solvation in Water Clusters

Lubin M.I., Bylaska E.J., Weare J.H., University of California, US

The results of ab initio molecular dynamics simulations of the solvation of Al3+ and its hdrolyzation products in water clusters are reported. Al3+ ions in water clusters (6<n<16) form a stable hexa-hydrate Al(H20)3+6 complex in [...]

Simulation of Porous Si and SiOx Layer Growth

Burlakov V.M., Sutton A.P., Briggs G.A.D., Tsukahara Y., University of Oxford, UK

Monte Carlo simulation of deposition of amorphous SiOx layer on a polymer surface is reported. The model developed is based on the network properties of silica and takes into account dangling bonds arising during the [...]

Simulation Of Point Defect Clustering In Cz-Silicon Wafers On The Cray T3E Scalable Parallel Computer: Application To Oxygen Precipitation

Karouri F.S., Karoui A., Rozgonyi G.A., North Carolina State University, US

The oxygen precipitation in high purity CZ-silicon for ULSI is investigated with regard to the LO-HI and HI-LO-HI annealing processes used for denuded zone formation. The precipitation can be treated as a stochastic phenomenon and [...]

Heterogeneous Thin Films of Martensitic Materials with Application to Large Strain Microactuators

Shu Y.C., California Institute of Technology, US

We propose a multiscale modeling to study the effective behavior of a heterogeneous thin film accounting in detail for the underlying microstructure, grain sizes and the film thickness. Motivated by the recent study of shape-memory [...]

Simulations for Optimized Piezoresistors

Mladenovic D., Vasileska D., Motorola, US

As a phenomenon, piezoresistive effect is well understood from the theoretical point of view. Experimental characterizations have also been done on a variety of uniformly doped samples. However, for modern LSI structures, with shallow diffused [...]

Monte Carlo Simulation Study of Mechanical Properties of Au Nanowires

Tanimori S., Shimamura S., Yamaguchi University, JP

We have carried out Monte Carlo simulations of elongation and shear of Au nanowires to investigate their mechanical properties. We have followed stable atomic arrangements in the nanowires during deformation. The Morse potential has been [...]

Numerical Simulation of Periodical Distribution of Antisite Defects in Irradiated Semiconductors

Mykhaylovskyy V.V., Russell K.C., Sugakov V.I., Academy of Science of Ukraine, UA

A simulation of radiation-induced instability in binary semiconductors, such as GaAs, was fulfilled. The instability is connected with antisite defects accumulated. It was shown that the number of antisite defects in crystal under irradiation can [...]

Contribution of Hexagonal-like Structure to the Nonlinear Optics in SiC Nanocrystalites

Plucinski K.J., Kityk I.V., Kassiba A., Miltary University of Technology, PL

The influence of the degree of hexagonality on the photoinduced second harmonic generation (PISHG) in SiC large-sized nanocrystallites, with sizes ranging from 10 – 30 nm and incorporated into an oligoetheracrylate photopolymer matrix was investigated. [...]

Computing Isomeric Higher and Smaller Fullerenes: Materials Controlled by a Profound Enthalpy/Entropy Interplay

Zhao X., Slanina Z., Osawa E., Toyohashi University of Technology, JP

Early results from the eighties for small carbon clusters like C4 or C6 have suggested that the combined quantum-chemical and statistical-mechanical computations could show some interesting temperature effects also for isomeric fullerenes. This feature was [...]

Heterogeneous Thin Films of Martensitic Materials with Application to Large Strain Microactuators

Shu Y.C., California Institute of Technology, US

We propose a multiscale modeling to study the effective behavior of a heterogeneous thin film accounting in detail for the underlying microstructure, grain sizes and the film thickness. Motivated by the recent study of shape-memory [...]

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