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- W1567762892 abstract "The environment-dependent interaction potential is a transferable empirical potential for carbon which is well suited for studying disordered systems. Ab initio data are used to motivate and parametrize the functional form, which includes environment-dependence in the pair and triple terms, and a generalized aspherical coordination describing dihedral rotation and non-bonded π-repulsion. Simulations of liquid carbon compare very favourably with Car-Parrinello calculations, while amorphous networks generated by liquid quench have properties superior to Tersoff, Brenner and orthogonal tight-binding calculations. The efficiency of the method enables the first simulations of tetrahedral amorphous carbon by deposition, and a new model for the formation of diamond-like bonding is presented." @default.
- W1567762892 created "2016-06-24" @default.
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- W1567762892 date "2002-03-08" @default.
- W1567762892 modified "2023-09-27" @default.
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- W1567762892 doi "https://doi.org/10.1088/0953-8984/14/11/308" @default.
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