Atomic scale simulation of extended defects formation under high energy electron irradiation: space distribution

Atomic Scale Simulation of Dislocation Loops Formation in Thin Foil under High Energy Electron Irradiation

“…The simulator [23][24][25] is divided into three modules which are executed sequentially:  The first is devoted to the introduction of physical parameters like the total volume of lattice (N=2 24 atoms, 2 8 atoms by side), the rate of point defects creation (G) and the irradiation time t final .  The second module is the heart of the simulator where the proper treatment of the physical phenomena happens.…”

“…The results of interstitials concentration (C i ), vacancies concentration (C v ) and dislocation loops concentration (C b ) and their average radius R have been studied and compared with the results of the chemical reaction rate theory (CRRT) in reduced units [19][20][21][22][23][24][25]. In the reduced system, the concentrations are given as ; the time is replaced by a variable without units and the radius by where G is the generation rate per atom of vacancy-interstitial pairs, K is the temperature dependent hopping rate and the nearest neighbor distance.…”

“…The two zones identified in the evolution curve of interstitials C i given by the Chemical Reaction Rate Theory (figure1) and Atomic Scale Simulation relative to an infinite lattice which have been the subject of previous works [1,18,[21][22][23][24][25] are clearly visible in the simulation curves of a thin foil. The two identified zones are:…”

“…In the preceding papers [21][22] the present authors have specifically dealt with the atomic scale simulation of the diffusion and agglomeration of point defects under high energy irradiation by using transputer systems of up to 25 processors working in parallel. As a continuation of former simulations by means of parallel computing, we have developed a sequential software on a personal computer [23][24][25]. The study has been limited to simulate an infinite lattice and the surface effect is not considered.…”

“…In this paper we extended the sequential version to take the real effect of the surfaces into account. After a description of the kinetic rate theory in the section 2, we present the results of the atomic scale simulation that have been performed in simple cubic crystal with a basic cell containing up to N=2 24 atoms (2 8 atoms by side). The free boundary conditions are used to simulate thin foil.…”