Calculation of the free energy of solids from the energy distribution function

1991 ◽  
Vol 94 (2) ◽  
pp. 1454-1464 ◽  
Author(s):  
S. R. Phillpot ◽  
J. M. Rickman
Keyword(s):  
Free Energy ◽  
Distribution Function ◽  
Energy Distribution ◽  
Energy Distribution Function

scholarly journals Calculation of Free Energy from the Internal-Energy Distribution Function

1990 ◽  
Vol 193 ◽  
Author(s):  
S. R. Phillpot ◽  
J. M. Rickman
Keyword(s):  
Free Energy ◽  
Distribution Function ◽  
Energy Distribution ◽  
Grain Boundaries ◽  
Internal Energy ◽  
Local Strain ◽  
Internal Energy Distribution ◽  
Energy Distribution Function ◽  
Integration Scheme ◽  
Inhomogeneous System

ABSTRACTWe outline a new method for the calculation of free energies from a cumulant analysis of the internal-energy distribution function obtained from a Monte-Carlo simulation. The new methodology is validated by comparing the free energy calculated for a perfect crystal from this approach with the free energy calculated by a temperature integration scheme. By comparing the two methods for an inhomogeneous system containing grain boundaries, we investigate the effects of the local-strain distribution on the free energy; for the superlattice of twist grain boundaries studied here, the effects are found to be small.

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