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idaholab / magpie

Mesoscale Atomistic Glue Program for Integrated Execution
http://mooseframework.org/magpie/
GNU Lesser General Public License v2.1
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Figure out the reason for the vacancy/interstitial imbalance #48

Closed dschwen closed 6 years ago

dschwen commented 8 years ago

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.

dschwen commented 8 years ago

Ok, I count an incoming replacement as an interstitial, but I don't count an outgoing replacement as a vacancy.

dschwen commented 8 years ago

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.

dschwen commented 8 years ago

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!

dschwen commented 8 years ago

This needs further consideration!

dschwen commented 6 years ago

I will add explicit replacement tracking for both the incoming as well as the outgoing replacements in a collision

dschwen commented 6 years ago

Replacements were the reason. Added in #323