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McKenzie, D.R.; McCulloch, D.G.; Goringe, C.M.
10th Australian conference on nuclear techniques of analysis. Proceedings1998
10th Australian conference on nuclear techniques of analysis. Proceedings1998
AbstractAbstract
[en] The Car-Parrinello method for carrying out molecular dynamics enables the forces between atoms to be calculated by solving Schroedinger's equation for the valence electrons using Density Functional Theory. The method is capable of giving good structural predictions for amorphous network solids by quenching from the melt, even in situations where the bonding changes from one site to another. In amorphous carbon where, depending on its environment, carbon may show sp2 or sp3 bonds. The method is applied here to the study of network solids using the example of tetrahedral amorphous carbon
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Australian Institute of Nuclear Science and Engineering, Lucas Heights, NSW (Australia). Funding organisation: Australian Institute of Nuclear Science and Engineering, Lucas Heights, NSW (Australia); Vacuum Society of Australia (Australia); Australian National Univ., Canberra, ACT (Australia); 244 p; 1998; p. 45-47; 10. Australian conference on nuclear techniques of analysis; Canberra, ACT (Australia); 24-26 Nov 1997; Extended abstract. 6 refs., 3 figs.
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