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New generation of Ni-based superalloys designed on the basis of first-principles 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.
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2008 (English)In: Materials Science & Engineering: A, ISSN 0921-5093, Vol. 497, no 1-2, 18-24 p.Article in journal (Refereed) Published
Abstract [en]

A new approach to the design of Ni-based single crystal superalloys is proposed. It is based on a concept that under given structural conditions, the creep-rupture characteristics of superalloys are mainly determined by interatomic bonding given by the cohesive energy. In order to characterize the individual contribution of each alloying element to the strength properties at high temperature, we introduce a parameter, X, which is the partial molar cohesive energy of an alloy component. This parameter is then obtained in the total energy first-principles calculations for a usual set of alloying elements. We demonstrate that creep-rupture characteristics of alloys indeed correlate with the total gain partial molar cohesive energy due to alloying and find that W, Ta, and Re have the highest values of X, and should therefore play the major role in providing high-temperature strength of superalloys. Based on this finding, we design three new superalloys with a high content of W and show that they have superior creep-rupture properties compared not only with their counterparts with the lower content of W, but also with the best Ru-bearing Ni-based superalloys.

Place, publisher, year, edition, pages
2008. Vol. 497, no 1-2, 18-24 p.
Keyword [en]
Ni-based, Superalloys, Single crystal, electron-gas, diffusion, gamma-gamma', boundaries, alloy
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-18075DOI: 10.1016/j.msea.2008.08.013ISI: 000262033300003ScopusID: 2-s2.0-53349164517OAI: diva2:336121
QC 20100525 QC 20111201Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-12-01Bibliographically approved

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Ruban, Andrei V.Razumovskiy, Vsevolod I.Johansson, Börje
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