Enthalpies and elastic properties of Ni-Co binary system by ab initio calculations and an energy comparison with the CALPHAD approach

Journal Article · 09 January 2020 · Materials Today Communications

DOI: https://doi.org/10.1016/j.mtcomm.2020.100905 · OSTI ID:1669889

Asadikiya, Mohammad ^[1]; Drozd, Vadym ^[2]; Yang, Songge ^[3]; Zhong, Yu ^[3]

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1. Worcester Polytechnic Institute, MA (United States); Worcester Polytechnic Institute
2. Florida International University, Miami, FL (United States)
3. Worcester Polytechnic Institute, MA (United States)

Enthalpies and elastic properties of the full composition range of Ni-Co binary system with FCC structure were investigated applying Density Functional Theory (DFT). The DFT results on enthalpy were compared with the enthalpies calculated applying the CALPHAD approach. Moreover, the effect of relaxation method, i.e. volume relaxation vs. energy-volume (E–V) curves, in DFT approach on the accuracy of the results of thermodynamic and mechanical properties were studied. It was shown that the results are very close together for the regions in which FCC is stable, but different in FCC-metastable regions. Here, the results indicate the DFT method along with SQS approach can provide relatively reliable predictions for both energy and mechanical properties in Ni-Co system.

• Research Organization: Florida International University, Miami, FL (United States)
• Sponsoring Organization: USDOE; USDOE Office of Fossil Energy (FE)
• Contributing Organization: Worcester Polytechnic Institute
• Grant/Contract Number: FE0030585
• OSTI ID: 1669889
• Journal Information: Materials Today Communications, Journal Name: Materials Today Communications Vol. 23; ISSN 2352-4928
• Publisher: ElsevierCopyright Statement
• Country of Publication: United States
• Language: English