Download e-book for kindle: Computer-Based Modeling of Novel Carbon Systems and Their by Luca M. Ghiringhelli, Evert Jan Meijer (auth.), Luciano

By Luca M. Ghiringhelli, Evert Jan Meijer (auth.), Luciano Colombo, Annalisa Fasolino (eds.)

ISBN-10: 1402097174

ISBN-13: 9781402097171

ISBN-10: 1402097182

ISBN-13: 9781402097188

During the final 20 years, the multiplicity of capability carbon constructions has regularly posed an impressive problem to theoretical and computational physicists. a number of assorted tools are presently getting used to check the constitution and the houses of such platforms. those equipment comprise simulations according to empirical potentials, tight-binding calculations and density sensible thought (DFT). a mix of those tools is required to make major development within the carbon field.

This quantity offers the reader with a survey of state of the art theoretical and computational contributions that includes novel carbon structures (excluding nanotubes). The chapters are authored via top researchers who're all actively concerned with various elements of carbon constitution and estate elucidation. therefore, quite a few tools are offered to the reader. The editors have effectively compiled an informative e-book that:

  • showcases the newest ends up in carbon materials
  • demonstrates how varied theoretical equipment are combined
  • explains how new carbon constructions are predicted
  • Computer-Based Modeling of Novel Carbon structures and Their Properties is geared toward complex undergraduates, graduates, and researchers with an curiosity in computational nanomaterials.

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    Extra resources for Computer-Based Modeling of Novel Carbon Systems and Their Properties: Beyond Nanotubes

    Example text

    5 shows the liquid P T state points (crosses) that exhibit an equal number of three and fourfold coordinated atoms. It ranges from high-pressure high-temperature region where the liquid is thermodynamically stable down into the diamond region, where the liquid is metastable for the LCBOPIC . The state point in which this line cuts the diamond melting line is the state point for which we plotted the partial radial distribution function gij in Fig. 17. In Fig. 5, the circles indicate state points in which the LCBOPIC liquid freezes in the simulation.

    2 103 kg/m3 ), but, also at low density, the structure of the liquid is far from the reference data (see Fig. 13, bottom right panel): twofold atoms are predominant where DF-MD predicts threefold to be. 2 103 kg/m3 . The high density liquid is revealed to be, upon visual inspection of the snapshots, a completely threefold graphite-like liquid consisting of almost defect-less sliding sheets that eventually get stuck upon further increasing of the pressure. We note that the transition occurred regularly upon compression for different, independent, samples.

    Frenkel, J. H. Los, and C. Valeriani for inspiring and useful discussions. Appendix A. Chemical Potential as a Function of Density Here, we show how to derive Eq. 9. One can always write: /Cˇ i ˇ h F . / F . / C P . /V P . /V /C N 2 3 Z P. / P. 10) N @ ˇ . /Dˇ . Dˇ . Dˇ . 11) From the ansatz P . / D a C b C c 2 , one finds: Z a 2 C b " Cc d D a C a # C bln bln C c. 12) 1 Liquid Carbon: Freezing Line and Structure Near Freezing 35 Putting this result into Eq. 10 and reordering the terms: ˇ . /Dˇ .

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    Computer-Based Modeling of Novel Carbon Systems and Their Properties: Beyond Nanotubes by Luca M. Ghiringhelli, Evert Jan Meijer (auth.), Luciano Colombo, Annalisa Fasolino (eds.)

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