Effects of alloying elements on elastic, stacking fault, and diffusion properties of FCC Ni from first-principles: Implications for tailoring the creep rate of Ni-base superalloys

C. L. Zacherl, Shunli Shang, D. E. Kim, Yi Wang, Zi-kui Liu

Research output: Chapter in Book/Report/Conference proceedingConference contribution

15 Scopus citations

Abstract

To understand the effects of alloying elements on the creep rate of Ni-base superalloys, factors entering into a secondary creep rate are calculated via first-principles calculations based on density functional theory for 26 Ni 31X systems where X = Al, Co, Cr, Cu, Fe, Hf, Ir, Mn, Mo, Nb, Os, Pd, Pt, Re, Rh, Ru, Sc, Si, Ta, Tc, Ti, V, W, Y, Zr, and Zn. They are volume, elastic properties, stacking fault energy, and diffusivity. It is found that shear modulus, Young's modulus, and roughly stacking fault energy show inverse correlation to the atomic volume of the system. In addition, the closer the alloying elements to Ni, with respect to atomic volume and atomic number, the larger the predicted shear modulus, Young's modulus, and stacking fault energy. Diffusivity calculations show that mid-row 5d transition metal elements, particularly Re, Os, and Ir, have the highest activation barrier for diffusion, while far-right or far-left row placement elements such as Y, Zn, and Hf, have the lowest activation energy barriers for diffusion. A creep rate ratio of έNi81XNi is calculated and the effect of the alloying elements shows 13 systems have a decreased creep rate relative to Ni, while 13 systems have an increased creep rate relative to Ni.

Original languageEnglish (US)
Title of host publicationSuperalloys 2012 - Proceedings of the 12th International Symposium on Superalloys
Pages455-461
Number of pages7
StatePublished - Dec 1 2012
Event12th International Symposium on Superalloys, Superalloys 2012 - Seven Springs, PA, United States
Duration: Sep 9 2012Sep 13 2012

Publication series

NameProceedings of the International Symposium on Superalloys

Other

Other12th International Symposium on Superalloys, Superalloys 2012
CountryUnited States
CitySeven Springs, PA
Period9/9/129/13/12

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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