Accelerating exploitation of Co-Al-based superalloys from theoretical study

Xu, W. W.; Shang, S. L.; Wang, C. P.; Gang, T. Q.; Huang, Y. F.; Chen, L. J.; Liu, X. J.; Liu, Z. K.

doi:10.1016/j.matdes.2018.01.013

Accelerating exploitation of Co-Al-based superalloys from theoretical study

Journal Article · Tue Jan 09 00:00:00 EST 2018 · Materials & Design

DOI:https://doi.org/10.1016/j.matdes.2018.01.013· OSTI ID:1538565

Xu, W. W. ^[1]; Shang, S. L. ^[2]; Wang, C. P. ^[3]; Gang, T. Q. ^[4]; Huang, Y. F. ^[4]; Chen, L. J. ^[4]; Liu, X. J. ^[3]; Liu, Z. K. ^[2]

Xiamen University (China); DOE/OSTI
Pennsylvania State University, University Park, PA (United States)
Xiamen University (China); Fujian Key Laboratory of Materials Genome, Xiamen (China)
Xiamen University (China)

The discovery of γ'-Co₃(Al,W) opens up a pathway to exploit novel Co-Al-based alloys as candidates of the next generation of superalloys. Inspired by the unexpected finding of γ'-Co₃(Al,W), we present a comprehensive investigation concerning the effect of alloying elements on phase stabilities and mechanical properties of Co₃Al. Up to 22 transition metal elements, e.g. Sc, Ti, V, Cr, Mn, Fe, Ni, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir, and Pt, are considered. Results show that W, Ti, Re, V, and Ta favor to occupy the Al-sublattice. Pd, Pt, Rh, Ni, Ir, Fe, and Ru favor to occupy the Co-sublattice. The others can occupy both the Co- and Al-sublattices. W, Ta, V, Ti, Nb, Re, Mo, Pt, and Cr are shown to stabilize Co3Al. It verifies that elastic properties are roughly in inverse proportional to the volume change induced by alloying elements within each group of 3d, 4d, or 5d. Based on the analysis of electronic configurations, the influence mechanism of alloying elements is traceable from the chemical bonding and the geometry of charge density. We report the present calculations are in favorable accord with available experimental data in the literature.

View Accepted Manuscript (DOE)

Research Organization:: Pennsylvania State University, University Park, PA (United States)

Sponsoring Organization:: 51475396; Ministry of Science and Technology of China; National Basic Research Program of China; National Key R&D Program of China; National Natural Science Foundation of China; National Science Foundation (NSF); Natural Science Foundation for Young Scholars of Fujian Province; USDOE; USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FE0024056

OSTI ID:: 1538565

Alternate ID(s):: OSTI ID: 1582960
OSTI ID: 23121191

Journal Information:: Materials & Design, Journal Name: Materials & Design Journal Issue: C Vol. 142; ISSN 0264-1275

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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co-based superalloys
electronic structure
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Accelerating exploitation of Co-Al-based superalloys from theoretical study

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