slides (pdf)

Deactivation – Sub-Microscopic Clusters
Experimental findings:
• Structures too small to be seen in EM ⇒ only “few” atoms
• New phase nucleates, but decays quickly
• Clustering dependent on B concentration and
interstitial concentration
⇒ formation of B mI n clusters postulated;
experimental estimate: m / n ~ 1.5*
⇒ Approach:
• Calculate clustering energies from first principles up to
“max.” m, n
• Build continuum or atomistic kinetic-Monte Carlo model
*S. Solmi et al., JAP 88, 4547 (2000).
Computational Materials Science and Engineering