Applied Surface Science, Vol.255, No.1, 128-131, 2008
Positron annihilation in vacancies at grain boundaries in metals
The behavior of vacancies in selected coherent grain boundaries (GBs) in Fe and Ni is studied by means of molecular dynamics simulations. Corresponding positron lifetimes are calculated using the atomic superposition method. There is a difference between the vacancy behavior in Fe and Ni in dependence on temperature. In Ni, vacancies at GBs appear to diminish substantially their free volume (and lifetime) with the increasing temperature, which can be attributed to 'vacancy delocalization'. Contrary, GB vacancies remain stable up to apparently higher temperatures in Fe. (C) 2008 Elsevier B.V. All rights reserved.
Keywords:positron annihilation;positron trapping at grain boundaries;vacancies;positron lifetime;molecular dynamics;atomic superposition method