Computer Design of Materials: PUBLICATIONS

Molecular Dynamics Study of Growth and Coalescence of Nanometer Particles at High Temperatures

E. Blaisten-Barojas, L. Liu

Institute for Computational Sciences and Informatics
George Mason University, Fairfax, VA 22030

and M. R. Zachariah

National Institute of Standards and Technology, Gaithersburg, MD 20899

Constant energy Molecular Dynamics (MD) is conducted to investigate various mechanisms of glassy transformations involving computational annealing. The systems under consideration are large clusters of silicon dioxide (silica) which is a prototype glass material. Various mechanisms of heating and cooling were analyzed to relax the clusters and allow for configurational changes from a liquid-like cluster to a glassy cluster. Crystal-like structures were investigated as well. Cooling rates comparable to experimental rates were achieved in these simulations. We find that the glass transition temperature decreases with decreasing cluster size. Calculations were performed by implementing a massively parallel particle decomposition schema of MD. Speedup and complexity are discussed.

in "Grand Challenges in Computer Simulation", Ed. A. Tentner, Proc. of High Performance Computing 1995, SCS, p. 228 (1995).
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