A J Skinner et al 1995 Modelling Simul. Mater. Sci. Eng. 3 359 doi:10.1088/0965-0393/3/3/005
A J Skinner, J V Lilli and J Q Broughton
Show affiliationsAccurate calculation of the free energy of defects is important in understanding many mechanical processes and properties in materials. Here a method is proposed for directly calculating the free energy difference between bulk crystal and defect multi-component atomic systems. Based on lambda -integration techniques it involves defining a nonphysical but reversible thermodynamic pathway that connects the bulk reference crystal and defect structures. This pathway can be thought of as an alchemic route to the free energy as selected atoms are allowed to transform their atomic character. The method is demonstrated by using it to calculate the free energy of Ni3Al antiphase boundaries where atomic interactions are modeled through a Finnis-Sinclair type potential.
65.40.G- Other thermodynamical quantities
61.72.Nn Stacking faults and other planar or extended defects
Issue 3 (May 1995)
A J Skinner et al 1995 Modelling Simul. Mater. Sci. Eng. 3 359
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