Stability and mobility of small vacancy and copper-vacancy clusters in bcc-Fe: An atomistic kinetic Monte Carlo study

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Abstract

Mobility and stability of small vacancy (V) and copper-vacancy (Cu-V) clusters determine the microstructural evolution of Fe-Cu alloys under irradiation, but these are largely unknown, experimentally unmeasurable parameters. They have therefore been determined using atomistic kinetic Monte Carlo simulations, where the vacancy jump activation energies vs local atomic environment was previously calculated using a molecular dynamics (MD) code and tabulated . This method allowed relaxation effects to be implicitly included and possible differences between the predictions of different potentials to be evaluated. In this work the mobility, lifetime and mean free path of clusters containing up to six Vs and Cu-V complexes containing up to four components has been studied. In the case of the VV and CuV pairs, the results obtained with different many-body potentials are compared with ab initio results. All results are briefly discussed in terms of their impact on microstructure evolution in irradiate FeCu alloys.

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Original languageEnglish
Pages (from-to)47-51
JournalNuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
Volume255
DOIs
Publication statusPublished - Jan 2007
Event2006 - COSIRES: computer Simulation of Radiation Effects in Solids - Pacific Northwest National Laboratory, Richland, United States
Duration: 18 Jun 200623 Jun 2006

Keywords

  • mobility, diffusivity, small vacancy clusters, copper-vacancy clusters, Kinetic Monte Carlo, iron-copper alloy

ID: 380145