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Computational Physics pp 294–328Cite as

Molecular-Dynamic Simulations of Structure Formation in Complex Materials

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Abstract

We are describing fundamental principles for molecular-dynamic simulations of structure formation in real materials at finite temperature. Various concepts for the calculation of total energies and interatomic forces are reviewed: Classical concepts based on the construction of empirical potentials and quantum-mechanical concepts combining the atom dynamics with a simultaneous solution of the electron problem of the many-atom configuration within density-functional theory. Out of these concepts we introduce in more detail a parameter-free density-functional-based nonorthogonal tight-binding scheme. This method combines the advantages of the simplicity and efficiency of semiempirical tight-binding approaches with the accuracy and transferability of ab initio calculations. After describing the simulation geometries and regimes for clusters, bulk structures and surface modifications the accuracy and high transferability of the interatomic potentials to the simulations of all-scale systems including also heteronuclear interactions are verified. Various successful applications of the method to the study of C60-polymerization, the stability of highly tetrahedral amorphous carbon and the characterization of diamond surface reconstructions are summarized.

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  1. Technische Universität, Institut für Physik, D-09107, Chemnitz, Germany

    Thomas Frauenheim, Dirk Porezag, Thomas Köhler & Frank Weich

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  1. Thomas Frauenheim
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  1. Institut für Physik, Technische Universität Chemnitz-Zwickau, D-09107, Chemnitz, Germany

    Karl Heinz Hoffmann  & Michael Schreiber  & 

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Frauenheim, T., Porezag, D., Köhler, T., Weich, F. (1996). Molecular-Dynamic Simulations of Structure Formation in Complex Materials. In: Hoffmann, K.H., Schreiber, M. (eds) Computational Physics. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-85238-1_17

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  • DOI: https://doi.org/10.1007/978-3-642-85238-1_17

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