Cu/Ag EAM Potential Optimized for Heteroepitaxial Diffusion from ab initio Data

A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom heights, and dimer separations. We start from the Mishin Cu-Ag EAM potential and first modify the Cu-Ag pair potential to match the FCC/HCP site energy difference then include Cu-Cu pair potential optimization for the entire database. The optimized EAM potential reproduce DFT monomer and dimer relative energies and geometries correctly. In trimer calculations, the potential produces the DFT relative energy between FCC and HCP trimers, though a different ground state is predicted. We use the optimized potential to calculate diffusion barriers for Cu monomers, dimers, and trimers. The predicted monomer barrier is the same as DFT, while experimental barriers for monomers and dimers are both lower than predicted here. We attribute the difference with experiment to the overestimation of surface adsorption energies by DFT and a simple correction is presented. Our results show that the optimized Cu-Ag EAM can be applied in the study of larger Cu islands on Ag(111).Comment: 15 pages, 7 figure

Design of Part Feeding and Assembly Processes with Dynamics

We introduce computational support tools for the analysis and design of systems with multiple frictional contacts, with a focus on applications to part feeding and assembly processes. The tools rely on dynamic models of the processes. We describe two approaches to modeling, the Stewart-Trinkle model [1] and the Song-Pang-Kumar model [2], that allow the designer to experiment with different geometric, material and dynamic properties and optimize the design for performance. In order to accomodate contact transitions, we introduce a smooth cone model for friction. We illustrate the models and the design process by describing the design optimization of a part feeder

A stability tool for use within TELEGRIP

During the assembly of a product, it is vital that the partially-completed assembly be stable. To guarantee this, one must ensure that contacts among the parts and the fixtures are sufficient to stabilize the assembly. Thus, it would be desirable to have an efficient method for testing an assembly stability, and, if this is not possible, generating a set of additional fixture contact points, known as fixels, that will stabilize it. One can apply this method to the situation of safe handling of special nuclear material (SNM). To have these functionalities should help improve the safety and enhance the performance of special nuclear material (SNM) handling and storage operations, since some methods are needed for gripping objects in a stable manner. Also, one may need a way to find a pit-holding fixture inserted into containers. In this paper, the authors present a stability tool, which they call Stab Tool, which was developed to test the stability of objects grasped by robotic hands, objects placed in fixtures, or sets of objects piled randomly on top of one another. Stab Tool runs on top of a commercial software package, TELEGRIP, which is used for geometry modeling and motion creation. The successful development of the stability depends strongly on TELEGRIP`s ability to compute the distances between pairs of three-dimensional bodies in the simulated environment. The interbody distance computation tool takes advantage of the polyhedral representations of bodies used by TELEGRIP and of linear programming techniques to yield an efficient algorithm

Convergence rate for numerical computation of the lattice Green's function

Flexible boundary condition methods couple an isolated defect to bulk through the bulk lattice Green's function. The inversion of the force-constant matrix for the lattice Green's function requires Fourier techniques to project out the singular subspace, corresponding to uniform displacements and forces for the infinite lattice. Three different techniques--relative displacement, elastic Green's function, and discontinuity correction--have different computational complexity for a specified numerical error. We calculate the convergence rates for elastically isotropic and anisotropic cases and compare them to analytic results. Our results confirm that the discontinuity correction is the most computationally efficient method to compute the lattice Green's function.Comment: 12 pages, 4 figure

DETC2005-85266 A TIME-STEPPING SCHEME FOR QUASISTATIC MULTIBODY SYSTEMS *

Abstract Two new instantaneous-time models for predicting the motion and contact forces of three-dimensiona

Au/TiO2(110) interfacial reconstruction stability from ab initio

We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110) surface, as observed in experiments. For each epitaxy, we consider several different interfaces: Au(111)//TiO2(110) and Au(100)//TiO2(110), with and without bridging oxygen, Au(111) on 1x2 added-row TiO2(110) reconstruction, and Au(111) on a proposed 1x2 TiO reconstruction. The density functional theory energy density method computes the energy changes on each of the atoms while forming the interface, and evaluates the work of adhesion to determine the equilibrium interfacial structure.Comment: 20 pages, 11 figure

Targeted knock-down of miR21 primary transcripts using snoMEN vectors induces apoptosis in human cancer cell lines

We have previously reported an antisense technology, 'snoMEN vectors', for targeted knock-down of protein coding mRNAs using human snoRNAs manipulated to contain short regions of sequence complementarity with the mRNA target. Here we characterise the use of snoMEN vectors to target the knock-down of micro RNA primary transcripts. We document the specific knock-down of miR21 in HeLa cells using plasmid vectors expressing miR21-targeted snoMEN RNAs and show this induces apoptosis. Knock-down is dependent on the presence of complementary sequences in the snoMEN vector and the induction of apoptosis can be suppressed by over-expression of miR21. Furthermore, we have also developed lentiviral vectors for delivery of snoMEN RNAs and show this increases the efficiency of vector transduction in many human cell lines that are difficult to transfect with plasmid vectors. Transduction of lentiviral vectors expressing snoMEN targeted to pri-miR21 induces apoptosis in human lung adenocarcinoma cells, which express high levels of miR21, but not in human primary cells. We show that snoMEN-mediated suppression of miRNA expression is prevented by siRNA knock-down of Ago2, but not by knock-down of Ago1 or Upf1. snoMEN RNAs colocalise with Ago2 in cell nuclei and nucleoli and can be co-immunoprecipitated from nuclear extracts by antibodies specific for Ago2