Reconstruction of a high-angle twist grain boundary by grand-canonical simulated quenching
Abstract
A formalism for obtaining the zero-temperature structure of mono- component solids by simulated quenching in the grand-canonical ensemble is outlined. The structure of a high-angle twist grain boundary on the (110) plane of an fcc metal is investigated. The lowest energy structure is found to be a twinned structure with a density approximately 20 percent higher than the structure obtained from canonical-ensemble energy-minimization.
- Publication:
-
Presented at the Annual Fall Meeting of the Materials Research Society
- Pub Date:
- November 1991
- Bibcode:
- 1991mrs..meet....2P
- Keywords:
-
- Computerized Simulation;
- Crystals;
- Grain Boundaries;
- Metals;
- Quenching (Cooling);
- Atoms;
- Equations Of Motion;
- Formalism;
- Free Energy;
- Mathematical Models;
- Solid-State Physics