Simulation of structural transformations in nanoparticles [electronic resource].
- Washington, D.C. : United States. Dept. of Energy, 2004.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- 12 pages : digital, PDF file
- Additional Creators:
- Los Alamos National Laboratory
United States. Department of Energy
United States. Department of Energy. Office of Scientific and Technical Information
- Structural changes in solid and liquid like clusters and nanoparticles have been investigated by means of molecular dynamics simulations. While in the solid phases of the clusters the reactions leading to structural changes spontaneously occur upon heating, the reverse transition, when decreasing the temperature, is often hindered because of large undercooling effects and missing nucleation sites. Similar tendencies are observed when melting and freezing the clusters; while melting occurs without overheating, freezing is sterically hindered by the development of false symmetries. Both the austenitic transformation as well as the melting temperature scale with the inverse of the particle diameter.
- Published through SciTech Connect.
Submitted to 3rd International Conference Computational Modeling and Simulation of Materials-Special Symposium Modeling and Simulating Materials Nanoword, Sicily, Italy, May 30-June 4, 2004.
Entel, Peter; Kreth, M. (Magnus); Meyer, R. (Ralf); Kadau, K. (Kai).
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