Publication details

Phase diagram calculation in Co-Cr system using ab initio determined lattice instability of sigma phase

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Authors

HOUSEROVÁ Jana VŘEŠŤÁL Jan FRIÁK Martin ŠOB Mojmír

Year of publication 2002
Type Article in Periodical
Magazine / Source CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
MU Faculty or unit

Faculty of Informatics

Citation
Field Physical chemistry and theoretical chemistry
Keywords THERMODYNAMIC EVALUATION; COBALT; CHROMIUM
Description The calculations of phase equilibria in the Co-Cr system were performed using the CALPHAD method on the basis of a new two-sublattices model of sigma phase. This model enables us to utilise the results of ab initio calculations of total energy differences between the sigma phase structure and the Standard Element Reference (SER) structures of pure metal at the relaxed lattice parameters (Delta(o)E(i)(sigma-SER)). Total energies were calculated by Full-Potential Linear Augmented Plane Waves (FLAPW) method in the General Gradient Approximation (GGA). The entropy contribution to the Gibbs energy of the pure elements in the sigma phase structure, and the excess Gibbs energy of mixing of the sigma phase were adjusted to the experimental phase equilibrium data.
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