Simulated quenching in the grand-canonical ensemble

Technical Report · Sun Dec 01 04:00:00 EST 1991

DOI:https://doi.org/10.2172/10130299· OSTI ID:10130299

Phillpot, S R; Rickman, J M

A formalism for obtaining the zero-temperature structure of mono- component solids in the grand-canonical ensemble is developed. The new methodology, grand-canonical simulated quenching, is validated by simulating systems initially containing a vacancy and an interstitial. As a first application, the reconstruction of a high-angle twist grain boundary in fcc Cu is investigated.

• Research Organization: Argonne National Lab., IL (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States); Department of Defense, Washington, DC (United States)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 10130299
• Report Number(s): ANL/MSD/PP--74972; ON: DE94007672
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102
665000
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPUTERIZED SIMULATION
COPPER
CRYSTAL STRUCTURE
CRYSTALS
EQUATIONS OF MOTION
GRAIN BOUNDARIES
HAMILTONIANS
INTERSTITIALS
PHYSICS OF CONDENSED MATTER
STATISTICAL MECHANICS
STRUCTURE AND PHASE STUDIES
TEMPERATURE ZERO K