Mineral reaction kinetics: Microstructures, textures, chemical and isotopic signatures
This volume accompanies an EMU School intended to bring contemporary research on mineral reaction kinetics to the attention of young researchers and to put it into the context of recent developments in related disciplines. A selection of topics, methods and concepts, which the contributors deem currently most relevant and instructive, is presented.
Atomic-scale modelling of crystal defects, self-diffusion and deformation processes
Published:January 01, 2017
Sandro Jahn, Xiao-Yu Sun, 2017. "Atomic-scale modelling of crystal defects, self-diffusion and deformation processes", Mineral reaction kinetics: Microstructures, textures, chemical and isotopic signatures, W. Heinrich, R. Abart
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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.