Advanced Materials

Atomistic modeling of materials properties by Monte Carlo Simulation

Authors

  • Prof. Kurt Binder

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    1. Materialwissenschaftliches Forschungszentrum (MWFZ) and Institut für Physik Johannes Gutenberg-Universität Mainz Staudinger Weg 7, W-6500 Mainz (FRG)
    • Materialwissenschaftliches Forschungszentrum (MWFZ) and Institut für Physik Johannes Gutenberg-Universität Mainz Staudinger Weg 7, W-6500 Mainz (FRG)
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    • Studied technical physics at the Technical University of Vienna, Austria, where he received his Ph.D. in 1969 for theoretical work on spin correlations in ferromagnets. He then worked as a research associate at the Physics Department of the Technical University of Munich, where he obtained his “Habilitation” for Theoretical Physics in 1973. This was followed by a period of industrial research as an IBM postdoctoral fellow in 1972/73 at IBM Zürich Research Laboratory and as a consultant at Bell Laboratories, Murray Hill, USA in 1974. He has held academic appointments at the University of Saarbrücken (1974 1977), the University of Cologne (1977–1983, in a joint appointment with the Kernforschungsanlage Jüich as one of the directors of the Institute for Solid State Research), and the University of Mainz, where he has been Professor for Theoretical Physics since 1983. Since 1989 he has also been an External Member of the Max Planck Institute for Polymer Research in Mainz. His research is focused on the development and application of Monte Carlo computer simulation methods in many fields of condensed matter physics and materials science.


  • The author is indebted to J. Baschnagel H. Fried, D. W Heermann, W. Kinzel, K. Kremer, W. Paul, F. Schmid and D. Stauffer for fruitful collaboration on the research described here. Support from BAYER AG and BMFT grant no. 03M4028 are gratefully acknowledged.

Abstract

In order to optimize materials properties, in many cases a deeper understanding of the relationship between the chemical-atomistic structure and the physical properties of the solid and fluid phases of the material is necessary. Monte Carlo simulation is a tool that allows the reliable calculation of thermodynamic properties of strongly interacting many-body condensed matter systems. Given a model of effective interatomic or intermolecular interactions (drawn either from quantum-chemical-type interactions or from analysis of suitable experimental data), macroscopic bulk properties of a material can be simulated, as well as interfacial phenomena and certain kinds of slow dynamic processes (of relaxational or diffusive type). After a brief review of the foundations of this approach in statistical mechanics, the wide potential of this method is illustrated with examples taken from magnetism, metallurgy and amorphous polymeric materials. Strengths and limitations of this atomistic approach towards modeling materials properties are discussed and directions of future research are spelled out.

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