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Using Ab Initio Calculations in the CALPHAD Environment



Benjamin P. Burton, N Dupin, S Fries, G Grimvall, A F. Guillermet, P Miodownik, W A. Oates, V Vinograd


Previous Ringberg working groups have discussed possible applications of first principles (FP) calculations to CALPHAD modeling, and have considered the problems from neglect of short range order (SRO) in CALPHAD Gibbs energy models [1]. Particular attention has been directed towards understanding how mechanical instabilities account for the large differences between FP calculated lattice stabilities and those derived from extrapolations of CALPHAD Gibbs energy [2,3]. Related issues are addressed in this report with emphasis on insulating materials. Also, strategies for estimating vibrational entropies and melting points from FP calculations or chemical systematics are discussed. Some strategies for including SRO (beyond pair correlations) in CALPHAD calculations are discussed in the last section. Sections II and V are concerned with using FP electronic structure calculations to obtain composition dependent thermodynamic functions and physical properties. Sections III and IV (primarily) deal with stoichiometric compounds, and semiempirical chemical systematics.
Zeitschrift Fur Metallkunde
No. 6


first principles, short range order, vibrational entropy


Burton, B. , Dupin, N. , Fries, S. , Grimvall, G. , Guillermet, A. , Miodownik, P. , Oates, W. and Vinograd, V. (2001), Using Ab Initio Calculations in the CALPHAD Environment, Zeitschrift Fur Metallkunde, [online], (Accessed May 21, 2024)


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Created June 1, 2001, Updated February 19, 2017