scholarly journals Reconstruction of a High-Angle Twist Grain Boundary by Grand-Canonical Simulated Quenching

1991 ◽  
Vol 238 ◽  
Author(s):  
S. R. Phillpot ◽  
J. M. Rickman
Keyword(s):  
Grain Boundary ◽  
Energy Minimization ◽  
Canonical Ensemble ◽  
Grand Canonical Ensemble ◽  
Energy Structure ◽  
Temperature Structure ◽  
Zero Temperature ◽  
High Angle ◽  
Grand Canonical

ABSTRACTA 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 fee metal is investigated. The lowest energy structure is found to have a density approximately 20% higher than the structure obtained from canonical-ensemble energy-minimization.

scholarly journals Phase diagram of brittle fracture in the semi-grand-canonical ensemble

2021 ◽  
Vol 103 (1) ◽  
Author(s):  
T. Mulla ◽  
S. Moeini ◽  
K. Ioannidou ◽  
R. J.-M. Pellenq ◽  
F.-J. Ulm
Keyword(s):  
Phase Diagram ◽  
Brittle Fracture ◽  
Canonical Ensemble ◽  
Grand Canonical Ensemble ◽  
Grand Canonical

Use of the Grand Canonical Ensemble in Potential of Mean Force Calculations

1996 ◽  
Vol 100 (4) ◽  
pp. 1426-1433 ◽  
Author(s):  
H. Resat ◽  
M. Mezei ◽  
J. A. McCammon
Keyword(s):  
Canonical Ensemble ◽  
Potential Of Mean Force ◽  
Grand Canonical Ensemble ◽  
Grand Canonical
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