Atomic-scale simulations
Crystal plasticity and scale transition: the case of the single crystal
Article REF: M4016 V1
Atomic-scale simulations
Crystal plasticity and scale transition: the case of the single crystal

Authors : Marc FIVEL, Samuel FOREST

Publication date: March 10, 2004 | Lire en français

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1. Atomic-scale simulations

This paragraph describes the basic concepts of the molecular dynamics models used to treat metal plasticity. Readers wishing to know more about the method can consult the reference [1] published in Techniques de l'Ingénieur.

1.1 Interatomic potentials

The physical and mechanical properties of materials derive directly from their atomic structure and the nature of the bonds between atoms. There are five families of interatomic bonds:

  • the ionic bond found, for example, in ceramics (MgO, Al 2 O 3 ) or in ionic crystals (NaCl, CsCl) ;

  • ...

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