MOLECULAR DDYNAMICS SIMULATIONS OF DAMAGE AND PLASTICITY - THE ROLE OF AB INITIO CALCULATIONS IN THE DEVELOPMENT OF INTERATOMIC POTENTIALS.
Résumé
Predicting the behaviour of a component under irradiation or submitted to an external load often requires the understanding of the evolution of its microstructure. This usually calls for the knowledge of the mechanisms taking place at the atomic level, which are introduced in multi-scale type modelling suites. In this context, interatomic potentials are necessary ingredients in the use of most simulations techniques at the atomic level. They have been used for more than forty years in various areas of materials science and in particular in the fields of radiation damage and plasticity. These simulations have in particular shed light on the role of solute atoms in the formation of the primary damage or the motion of dislocations. However, ab initio calculations, as well as comparison of the results obtained with different interatomic potentials have pointed out some failures in these potentials which led to the building of new ones. This article underscores thus how ab initio calculations, which nowadays constitute the state of the art methods to predict atomic properties, can (and will) contribute more and more in the assessment, validation and building of interatomic potentials.
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