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Book Chapter

Atomic-scale modelling of crystal defects, self-diffusion and deformation processes

By
Sandro Jahn
Sandro Jahn
GFZ German Research Centre for Geosciences, Telegrafenberg, 14473 Potsdam, GermanyPresent address: University of Cologne, Institute of Geology and Mineralogy, Greinstrasse 4-6, 50939 Cologne, Germany, e-mail: s.jahn@uni-koeln.de
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Xiao-Yu Sun
Xiao-Yu Sun
Universite Lille 1, UMET, UMR CNRS 8207, 59655 Villeneuve d’Ascq Cedex, France, e-mail: Xiaoyu.Sun@univ-lille1.fr
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Published:
January 01, 2017

Abstract

This chapter introduces basic concepts of numerical modelling of materials on the atomic scale. An atomic interaction potential is at the core of each simulation. Static energy calculations and molecular dynamics simulations are common approaches to study crystal defects, such as point defects, dislocations and grain boundaries, phase transitions and diffusion processes in solids and liquids. The application of these powerful methods to geological materials is demonstrated with a number of examples. An important challenge for the future appears to be the crossover between accurate and predictive atomic-scale models and the continuum scale at which material properties are conventionally described. Some recent developments in this field are discussed.

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Contents

European Mineralogical Union Notes in Mineralogy

Mineral reaction kinetics: Microstructures, textures, chemical and isotopic signatures

W. Heinrich
W. Heinrich
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R. Abart
R. Abart
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European Mineralogical Union and Mineralogical Soc
Volume
16
ISBN electronic:
9780903056649
Publication date:
January 01, 2017

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