Simulated quenching to the zerohyphen;temperature limit of the grandhyphen;canonical ensemble

摘要

A formalism for obtaining the zerohyphen;temperature structure of monocomponent solids in the grandhyphen;canonical ensemble is developed. The new methodology, grandhyphen;canonical simulated quenching, is validated by simulating systems initially containing a vacancy and an interstitial. As a first application, the reconstruction of a highhyphen;angle twist grain boundary in fcc Cu is investigated.