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Amorphisation at Heterophase Interfaces

  • Conference paper
Parallel Algorithms and Cluster Computing

Part of the book series: Lecture Notes in Computational Science and Engineering ((LNCSE,volume 52))

Abstract

Heterophase interfaces are boundaries, which join two material types with different physical and chemical nature. Therefore, heterophase interfaces can exhibit a large variety of geometric morphologies ranging from atomically sharp boundaries to gradient materials, in which an interface-specific phase is formed, which provides a continuous change of the structural parameters and thus reduces elastic strains and deformations. In addition, also the electronic properties of the two materials may be different, e.g. at boundaries between an electronically conducting metal and a semiconductor or an insulating material. Due to the deviations in the electronic structure, various bonding mechanisms are observed, which span the range from weakly interacting systems to boundaries with strong, directed bonding and further to reactively bonding systems which exhibit a new phase at the interface. Thus, both elastic and electronic factors may contribute to the formation of a new, often amorphous phase at the interface. Numerical simulations based on electronic structure theory are an efficient tool to distinguish and quantify these different influence factors, and massively parallel computers nowadays provide the required numerical power to tackle structurally more demanding systems. Here, this power has been exploited by the parallelisation over an optimised set of integration points, which split the solution of the Kohn-Sham equations into a set of matrix equations with equal matrix sizes. In this way, the analysis and prediction of material properties at the nanoscale has become feasible.

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Authors and Affiliations

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

    Sibylle Gemming, Andrey Enyashin & Michael Schreiber

  2. Forschungszentrun Rossendorf, 51 01 19, 01314, Dresden, Germany

    Sibylle Gemming

  3. Technische Universität Dresden, Fachbereich Chemie, 01062, Dresden, Germany

    Andrey Enyashin

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  1. Institute of Physics – Computational Physics, Chemnitz University of Technology, 09107, Chemnitz, Germany

    Karl Heinz Hoffmann

  2. Faculty of Mathematics – Numerical Analysis, Chemnitz University of Technology, 09107, Chemnitz, Germany

    Arnd Meyer

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Gemming, S., Enyashin, A., Schreiber, M. (2006). Amorphisation at Heterophase Interfaces. In: Hoffmann, K.H., Meyer, A. (eds) Parallel Algorithms and Cluster Computing. Lecture Notes in Computational Science and Engineering, vol 52. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-33541-2_13

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