tud Nanoclusters in Diluted Fe-Based Alloys Containing Vacancies, Copper and Nickel: Structure, Energetics and Thermodynamics 2012-06-27 [Electronic ed.] 4519974-7 Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden prv Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, Dresden Fakultät Maschinenwesen male Assiut-Egypt The formation of nano–sized precipitates is considered to be the origin of hardening and embrittlement of ferritic steel used as structural material for pressure vessels of nuclear reactors, since these nanoclusters hinder the motion of dislocations within the grains of the polycrystalline bcc–Fe matrix. Previous investigations showed that these small precipitates are coherent and may consist of Cu, Ni, other foreign atoms, and vacancies. In this work a combination of on–lattice simulated annealing based on Metropolis Monte Carlo simulations and off–lattice relaxation by Molecular Dynamics is applied in order to determine the structure, energetics and thermodynamics of coherent clusters in bcc–Fe. The most recent interatomic potentials for Fe–Cu–Ni alloys are used. The atomic structure and the formation energy of the most stable configurations as well as their total and monomer binding energy are calculated. Atomistic simulation results show that pure (vacancy and copper) as well as mixed (vacancy-copper, copper-nickel and vacancy-copper-nickel) clusters show facets which correspond to the main crystallographic planes. Besides facets, mixed clusters exhibit a core-shell structure. In the case of v_lCu_m, a core of vacancy cluster coated with copper atoms is found. In binary Cum_Ni_n, Ni atoms cover the outer surface of copper cluster. Ternary v_lCu_mNi_n clusters show a core–shell structure with vacancies in the core coated by a shell of Cu atoms, followed by a shell of Ni atoms. It has been shown qualitatively that these core–shell structures are formed in order to minimize the interface energy between the cluster and the bcc-Fe matrix. Pure nickel consist of an agglomeration of Ni atoms at second nearest neighbor distance, whereas vacancy-nickel are formed by a vacancy cluster surrounded by a nickel agglomeration. Both types of clusters are called quasi-cluster because of their non-compact structure. The atomic configurations of quasiclusters can be understood by the peculiarities of the binding between Ni atoms and vacancies. In all clusters investigated Ni atoms may be nearest neighbors of Cu atoms but never nearest neighbors of vacancies or other Ni atoms. The structure of the clusters found in the present work is consistent with experimental observations and with results of pairwise calculations. In agreement with experimental observations and with recent results of atomic kinetic Monte Carlo simulation it is shown that the presence of Ni atoms promotes the nucleation of clusters containing vacancies and Cu. For pure vacancy and pure copper clusters an atomistic nucleation model is established, and for typical irradiation conditions the nucleation free energy and the critical size for cluster formation have been estimated. For further application in rate theory and object kinetic Monte Carlo simulations compact and physically–based fit formulae are derived from the atomistic data for the total and the monomer binding energy. The fit is based on the structure of the clusters (core-shell and quasi-cluster) and on the classical capillary model. 620 ZM 4300 reactor pressure vessel steels, Ferritic steels, Metropolis Monte Carlo, Molecular Dynamics, vacncy-copper-nickel clusters urn:nbn:de:bsz:14-qucosa-89355 372684475 Technische Universität Dresden dgg Technische Universität Dresden, Dresden Ahmed Tamer Al-Motasem Al-Asqalani M.Sc. 1978-11-25 aut Frank-Peter Weiss Prof. Dr. rer. nat. dgs rev Roger Smith Prof. Dr. rev eng 2012-01-12 2012-06-15 born digital Ahmed Tamer Al-Motasem Al-Asqalani +20882298557 ahmedtamer78@gmail.com doctoral_thesis Physics Dept. Faculty of Science- Assiut University 71516 Assiut Egypt