In this thesis the main focus is on the development and validation of empirical many-body interatomic potentials to describe model alloys for structural materials. Interatomic potentials are the core of atomic-level modelling: the reliability of the results of atomistic simulations fully depends on the reliability of interatomic potentials. Hence, it is important to devote care and attention to interatomic potential development. Moreover, until very recent times reliable potentials were available only for pure elements, thereby severely limiting the applicability of atomic-level modelling for technological problems. Here the emphasis is on a correct description of damage production and evolution under irradiation of multi-component alloys. To do so, a correct description of thermodynamics (correct equilibrium phase diagram), point-defect migration barriers and defect-defect interactions is required. The objective of the project is more specifically to develop and/or validate potentials, preferably in the embedded atom method (EAM) formalism, for the following model alloys: Fe-Cu, Fe-Ni and Fe-Cu-Ni (dilute in Ni) to describe reactor pressure vessel (RPV) steels; Fe-Cr to describe ferritic-martensitic steels used in advanced nuclear applications; Fe-Ni (concentrated in Ni) to describe austenitic stainless steels used for in-core components.
|Place of Publication||Gent, Belgium|
|State||Published - 29 Jun 2009|