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Tuning the plasticity of Ni-Mo solid solution in Ni-based superalloys by ab initio calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-7724-8299
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2017 (English)In: Materials & design, ISSN 0264-1275, E-ISSN 1873-4197, Vol. 124, 100-107 p.Article in journal (Refereed) Published
Abstract [en]

The generalized stacking fault energies of face centered cubic Ni-Mo solid solutions are calculated using the exact muffin-tin orbital method in combination with coherent potential approximation. The alloying of Mo in Ni is found to decrease the intrinsic stacking fault energy of the solid solution from 150 mJ/m2 (pure Ni) to 50 mJ/m2 (17.5 at.% Mo) almost linearly. At the same time, the unstable stacking fault energy (the unstable twin fault energy) of the Ni-based solid solution increases (decreases) in a small extent with increasing Mo concentration. Three different twinnability measures are adopted and all indicate a substantially enhanced twinning mechanism in Ni-Mo solid solutions with increasing concentration of Mo. The weaker Ni-Ni bonding at high Mo concentrations is considered to be the main mechanism behind the disclosed phenomena. Segregation of Mo to the fault plane is proved to have strong effect on the generalized stacking fault energy of Ni-based solid solution.

Place, publisher, year, edition, pages
Elsevier, 2017. Vol. 124, 100-107 p.
Keyword [en]
Ab initio calculations, Solid solution, Stacking fault energy, Superalloys, Twinning, Calculations, Nickel, Stacking faults, Stainless steel, Coherent potential approximation, Face-centered cubic, Generalized stacking fault energies, Intrinsic stacking fault, Ni-based superalloys, Stacking fault energies, Twinning mechanisms, Solid solutions
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-207299DOI: 10.1016/j.matdes.2017.03.057ISI: 000402343800010Scopus ID: 2-s2.0-85016146532OAI: oai:DiVA.org:kth-207299DiVA: diva2:1109565
Note

QC 20170614

Available from: 2017-06-14 Created: 2017-06-14 Last updated: 2017-11-13Bibliographically approved

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CiteExportLink to record
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