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• W116308079 abstract "Classical dynamics programs can be classified (following Robinson [8.1]) into stable, metastable and quasi-stable models. The stable models are those described in Chap. 3. There, the moving atoms are followed until equilibrium conditions are reached. The most important feature of these models is that no assumptions have to be made about binding energies, because the interatomic forces automatically take care of the binding in the bulk and at the surfaces. Sometimes a distinction is made between “static” and “dynamic” calculations. In static calculations, an atom is taken from its equilibrium position to some other place and then the crystallite adjusts to that disturbance. In dynamic calculations, a particle penetrates from outside into the crystallite or it is started inside with a certain energy and then the movements of the particle and the target atoms are followed but not necessarily until equilibrium is achieved. In many calculations periodic boundary conditions are applied to simulate an infinite crystallite and to reduce boundary effects. If an atom moves out of the model crystallite it will enter the crystallite on the opposite side. Therefore the crystal model is a periodic ensemble of the computational cell. Practical standards for the computational cell are 103–104 atoms [8.2]. Without periodic boundary conditions the bulk properties may be distorted for a model crystallite containing only 103 atoms (which means only 10 atoms per edge for a cube). The big disadvantage of these fully dynamical calculations is the excessive computing time, which provided the impetus for introducing simplifications leading to the other two models." @default.
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• W116308079 date "1991-01-01" @default.
• W116308079 modified "2023-09-25" @default.
• W116308079 title "Programs Based on the Classical Dynamics Model" @default.
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• W116308079 doi "https://doi.org/10.1007/978-3-642-73513-4_8" @default.
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