Closed dschwen closed 6 years ago
Ok, I count an incoming replacement as an interstitial, but I don't count an outgoing replacement as a vacancy.
ec1f94a mostly fixes this issue. Some recoils (cascades) still have exactly one more interstitial than vacancies. This is probably due to the tag of the PKA being initialized to 0 (rather than -1). Check copy constructors for IonBase
and the PKA generators.
The PKA can knock out an atom while itself becoming a replacement/substitutional collision, thus the knocked out atom does not create a vacancy, but comes to rest as an interstitial. Not sure what to do about that. I guess that is perfectly fine! After all we are adding external atoms!
This needs further consideration!
I will add explicit replacement tracking for both the incoming as well as the outgoing replacements in a collision
Replacements were the reason. Added in #323
Apart from adding replacement collisions (#14) the interstitial vacancy balance should be preserved as we are producing Frenkel pairs (at least in a closed periodic system). We currently produce significantly less vacancies than interstitials.