AVS 51st International Symposium
    Advanced Surface Engineering Tuesday Sessions
       Session SE-TuP

Paper SE-TuP1
Ab-Initio Structural Properties and Stress-Deformation Analysis by Rheological Modeling of Fracture of Diamonds-Containing Nanocomposites

Tuesday, November 16, 2004, 4:00 pm, Room Exhibit Hall B

Session: Poster Session
Presenter: I.O. Nedavniy, Institute of Strength Physics and Materials Science, Siberian Branch of Russian Academy of Sciences, Russia
Authors: M.V. Kireitseu, University of New Orleans
I.O. Nedavniy, Institute of Strength Physics and Materials Science, Siberian Branch of Russian Academy of Sciences, Russia
Correspondent: Click to Email
The principal goal of the paper is to study fundamentally pure interfaces diamond-like C / metal or polymer structure (matrix). Diamonds nanoclusters with effective sizes between 2 nm and 50 nm were used. The present work describes study of stable atomic structure of diamond-like nanoclusters embedded into metal or polymer matrix. Diamond nanoparticles have spherical, fullerene or pyramidal-type shapes and diamonds fibers as well. Local structure deformation (rearrangement) of diamonds/metal interfaces was principal object of researches. Energy or band structure and density of electronic states analysis were investigated. Possible defect or surface states were described. Ab initio LCAO (HF or DFT) schemes, LASTO (Linear augmented Slater-type orbital method), MLASTO (Modified linear Slater-type orbital method), ab initio DFT LDA (FLAPW, LASTO, pseudopotential) super cell schemes and semi empirical LCAO (AM1, PM3, PM5, etc.) methods were used for diamonds nanoclusters with effective size less than 2 nm. It was found that embedded diamonds might be reconstructed in a fullerene-like manner. Fundamental parameters for tight-binding and molecular dynamics calculation schemes were further based on computer simulation at each direction can be easily developed for better understanding and faster calculations. Study of size dependent mechanical and structural properties revealed at what scale principal fundamentals may give reliable explanations at examining fracture mechanics of nanostructured composites. We also present was to present the modified linear augmented Slater-type orbital method (LASTO) for solving Schrodinger's equation in nanodiamonds crystals with arbitrary atoms per unit cell. It follows to expect this method will allow more efficiently calculating an electronic band structure and structural energy difference for vary transition nanocomposites. As a result overlap matrix and hamiltonian matrix elements were derived in details.