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Perspectives on point defect thermodynamics
Author(s) -
Rogal Jutta,
Divinski Sergiy V.,
Finnis Mike W.,
Glensk Albert,
Neugebauer Jörg,
Perepezko John H.,
Schuwalow Sergej,
Sluiter Marcel H. F.,
Sundman Bo
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201350155
Subject(s) - rotation formalisms in three dimensions , calphad , formalism (music) , statistical physics , thermodynamics , theoretical physics , physics , phase diagram , phase (matter) , mathematics , quantum mechanics , art , musical , geometry , visual arts
We review and discuss methods for including the role of point defects in calculations of the free energy, composition and phase stability of elements and compounds. Our principle aim is to explain and to reconcile, with examples, the perspectives on this problem that are often strikingly different between exponents of CALPHAD, and others working in the overlapping fields of physics, chemistry and materials science. Current methodologies described here include the compound energy formalism of CALPHAD, besides the rather different but related canonical and grand‐canonical formalisms. We show how the calculation of appropriate defect formation energies should be formulated, how they are included in the different formalisms and in turn how these yield equilibrium defect concentrations and their contribution to free energies and chemical potentials. Furthermore, we briefly review the current state‐of‐the‐art and challenges in determining point defect properties from first‐principles calculations as well as from experimental measurements.