CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model : A case study on the Cr-Ni system

• The third-generation thermodynamic database that adopts the physics-based models over a wide temperature range is being developed in an attempt to increase the predictability and reliability of the CALPHAD (Calculation of Phase Diagrams) method. As a case study, this work used the new CALPHAD models to reoptimize Cr, Ni, and the Cr-Ni system. For pure elements, the Gibbs free energy of solid phases was described by a model considering various physical contributions, and the amorphous and liquid phases were described together by the two-state model. For Cr-Ni solution phases, thermodynamic modeling of the magnetic phase diagram was supported by ab initio calculations. This work demonstrated the way of performing thermodynamic assessment using the thirdgeneration Gibbs free energy functions with the improved description of magnetic properties.

Subject headings

TEKNIK OCH TEKNOLOGIER  -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)

Keyword

Thermodynamic database

Einstein model

Debye temperature

Lattice stability

Two-state model

Amorphous

Publication and Content Type

ref (subject category)

art (subject category)