Effect of alloying elements on the $γ$’ antiphase boundary energy in Ni-base superalloys

Dodaran, M.; Ettefagh, A. Hemmasian; Guo, S. M.; Khonsari, M. M.; Meng, W. J.; Shamsaei, N.; Shao, S.

doi:10.1016/j.intermet.2019.106670

Title: Effect of alloying elements on the $$γ$$’ antiphase boundary energy in Ni-base superalloys

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Abstract

Mechanical and fatigue performance of γ-γ' Ni-base superalloys are strongly affected by the antiphase boundary energy (APBE) of the γ' precipitates which, in turn, is dictated by the alloy's composition. Due to the multicomponent character of these alloys, establishing composition-APBE relationships are challenging, even though the qualitative effect of individual solutes on the APBE may be known. This work attempts to utilize density functional theory-based cluster expansion calculations to systematically assess the effect of composition on the APBE of the γ' phases in Ni-base superalloys. We aim to elucidate the influence of not only one single element but also multiple coexisting alloying elements on the γ' APBE. By explicit consideration of configurational disorder via Monte Carlo sampling, the effect of temperature on the APBE has also been analyzed. Overall, this work reveals that (1) effects of individual solute element M on the APBE energy obtained in an isolated, ternary condition (i.e. in Ni_3-xAl_1-yM_x+y) does not directly translate to a multi-solute case and that (2) the mutual synergistic interactions among different solute elements are not negligible. Based on the present results, an empirical master equation that predicts the APBE based on the composition of the γ' phases has been obtained.

Authors:

Dodaran, M. ^[1]; Ettefagh, A. Hemmasian ^[2]; Guo, S. M. ^[2]; Khonsari, M. M. ^[2]; Meng, W. J. ^[2]; Shamsaei, N. ^[1]; Shao, S. ^[1]

Auburn Univ., AL (United States)
Louisiana State Univ., Baton Rouge, LA (United States)

Publication Date:: Mon Dec 16 00:00:00 EST 2019

Research Org.:: Louisiana State Univ., Baton Rouge, LA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1658676

Alternate Identifier(s):: OSTI ID: 1579466; OSTI ID: 1867279

Grant/Contract Number:: SC0019378

Resource Type:: Accepted Manuscript

Journal Name:: Intermetallics

Additional Journal Information:: Journal Volume: 117; Journal ID: ISSN 0966-9795

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Ni-base superalloys; Alloy design; Antiphase boundary energy; L12 structure; Cluster expansion; Density functional theory

Citation Formats


                    Dodaran, M., Ettefagh, A. Hemmasian, Guo, S. M., Khonsari, M. M., Meng, W. J., Shamsaei, N., and Shao, S. Effect of alloying elements on the $γ$’ antiphase boundary energy in Ni-base superalloys.  United States: N. p., 2019. 
Web.  doi:10.1016/j.intermet.2019.106670.

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                    Dodaran, M., Ettefagh, A. Hemmasian, Guo, S. M., Khonsari, M. M., Meng, W. J., Shamsaei, N., & Shao, S. Effect of alloying elements on the $γ$’ antiphase boundary energy in Ni-base superalloys.  United States.  https://doi.org/10.1016/j.intermet.2019.106670

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                    Dodaran, M., Ettefagh, A. Hemmasian, Guo, S. M., Khonsari, M. M., Meng, W. J., Shamsaei, N., and Shao, S. Mon .  
"Effect of alloying elements on the $γ$’ antiphase boundary energy in Ni-base superalloys".  United States.  https://doi.org/10.1016/j.intermet.2019.106670.  https://www.osti.gov/servlets/purl/1658676.

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@article{osti_1658676,

  title        = {Effect of alloying elements on the $γ$’ antiphase boundary energy in Ni-base superalloys},

  author       = {Dodaran, M. and Ettefagh, A. Hemmasian and Guo, S. M. and Khonsari, M. M. and Meng, W. J. and Shamsaei, N. and Shao, S.},

  abstractNote = {Mechanical and fatigue performance of γ-γ' Ni-base superalloys are strongly affected by the antiphase boundary energy (APBE) of the γ' precipitates which, in turn, is dictated by the alloy's composition. Due to the multicomponent character of these alloys, establishing composition-APBE relationships are challenging, even though the qualitative effect of individual solutes on the APBE may be known. This work attempts to utilize density functional theory-based cluster expansion calculations to systematically assess the effect of composition on the APBE of the γ' phases in Ni-base superalloys. We aim to elucidate the influence of not only one single element but also multiple coexisting alloying elements on the γ' APBE. By explicit consideration of configurational disorder via Monte Carlo sampling, the effect of temperature on the APBE has also been analyzed. Overall, this work reveals that (1) effects of individual solute element M on the APBE energy obtained in an isolated, ternary condition (i.e. in Ni3-xAl1-yMx+y) does not directly translate to a multi-solute case and that (2) the mutual synergistic interactions among different solute elements are not negligible. Based on the present results, an empirical master equation that predicts the APBE based on the composition of the γ' phases has been obtained.},

  doi          = {10.1016/j.intermet.2019.106670},

  journal      = {Intermetallics},

  number       = ,

  volume       = 117,

  place        = {United States},

  year         = {Mon Dec 16 00:00:00 EST 2019},

  month        = {Mon Dec 16 00:00:00 EST 2019}

}

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