Programs Based on the Classical Dynamics Model

摘要: 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 followed until equilibrium conditions reached. most important feature of these is that no assumptions have to made about binding energies, because interatomic forces automatically take care bulk at surfaces. Sometimes a distinction between “static” “dynamic” calculations. In static calculations, an atom taken from its position some other place then crystallite adjusts disturbance. dynamic particle penetrates outside or it started inside with certain energy movements target but not necessarily achieved. many calculations periodic boundary applied simulate infinite reduce effects. If moves out model will enter on opposite side. Therefore crystal ensemble computational cell. Practical standards for cell 103–104 [8.2]. Without properties may distorted containing only 103 (which means 10 per edge cube). big disadvantage fully dynamical excessive computing time, which provided impetus introducing simplifications leading two