Thermodynamic analysis of the topologically close packed ? phase in the Co-Cr system

Published

November 22, 2018

Author(s)

Peisheng Wang, Matthew C. Peters, Ursula R. Kattner, Kamal Choudhary, Gregory B. Olson

Abstract

Density functional theory (DFT) calculations show that a thermodynamic description considering the magnetic contribution to the total energy for the end-members of the σ phase is necessary. A more straightforward method to use the DFT results in a CALPHAD (Calculation of phase diagrams) description has been applied in the present work. It was found that only the results from DFT calculations considering spin polarization are necessary to obtain a reliable description of the σ phase. The benefits of this method are: The DFT calculation work can be reduced and the description of the magnetic contribution is more reliable. A revised thermodynamic description of the Co-Cr system is presented which gives improved agreement with experimental phase boundary data for the σ phase.

Citation

Intermetallics

Volume

105

Pub Type

Journals

Download Paper

https://doi.org/10.1016/j.intermet.2018.11.004

Local Download

Keywords

TCP phase, magnetism, Co-Cr, CALPHAD, DFT

Citation

Wang, P. , Peters, M. , Kattner, U. , Choudhary, K. and Olson, G. (2018), Thermodynamic analysis of the topologically close packed ? phase in the Co-Cr system, Intermetallics, [online], https://doi.org/10.1016/j.intermet.2018.11.004, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=926437 (Accessed October 1, 2025)