ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Atomistic Modelling and Simulation (AMS)

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Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system

P. Wang, T. Hammerschmidt, U. R. Kattner, G. B. Olson.

Calphad, 68, 101729, (2020)

Phase diagram of Co-V based on ab-initio calculations and comparison to experimental data.

Abstract
The Co-V system has been reviewed. Density functional theory (DFT) calculations using the generalized gradient approximation (GGA) were used to obtain the energies for the end-members for all three intermediate phases, Co3V, σ and CoV3. Results from DFT calculations considering spin polarization were used to evaluate the CALPHAD (Calculation of phase diagrams) model parameters. The method to evaluate the contribution of the magnetism to the energies of Co-rich compounds that was introduced in our previous work is presented in more detail in the present work. For the description of the σ phase, the magnetic part of the total energy is included in the description of the pure Co end-member compound resulting in a non-linear description of the magnetic contribution over composition. The calculated phase diagram obtained from the present CALPHAD description is in good agreement with the experimental data. The metastable FCC-L12 phase diagram was calculated and compared with experimental data.


Keyword(s): DFT, CALPHAD
DOI: 10.1016/j.calphad.2019.101729
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