Reconstruction of a high-angle twist grain boundary by grand-canonical simulated quenching

Conference · Fri Nov 01 04:00:00 EST 1991

OSTI ID:5908879

Phillpot, S R; Rickman, J M

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% higher than the structure obtained from canonical-ensemble energy-minimization.

• Research Organization: Argonne National Lab., IL (United States)
• Sponsoring Organization: DOE; DOD; USDOE, Washington, DC (United States); Department of Defense, Washington, DC (United States)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 5908879
• Report Number(s): ANL/CP-74996; CONF-911202--35; ON: DE92005216; CNN: N00014-88-F-0019
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELEMENTS
ENERGY
FCC LATTICES
FREE ENERGY
GRAIN BOUNDARIES
MATHEMATICAL MODELS
METALS
MICROSTRUCTURE
PHYSICAL PROPERTIES
QUENCHING
THERMODYNAMIC PROPERTIES