PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Point defects play an important role in determining the structural stability and mechanical behavior of intermetallic compounds. To help quantitatively understand the point defect properties in these compounds, we developed PyDII, a Python program that performs thermodynamic calculations of equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallics. The algorithm implemented in PyDII is built upon a dilute-solution thermodynamic formalism with a ... Title of program: PyDII Catalogue Id: AEWI_v1_0 Nature of problem Equilibrium intrinsic point defect concentrations and solute site preferences in intermetallic compounds. Versions of this program held in the CPC repository in Mendeley Data AEWI_v1_0; PyDII; 10.1016/j.cpc.2015.03.015