Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys

Chakraborty, D.; Harms, A.; Ullah, Mohammad W.; Weber, W. J.; Aidhy, D. S.

doi:10.1016/j.commatsci.2018.02.011

Title: Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys

Abstract

Using molecular dynamics simulations, we elucidate in this paper the effect of atomic structure on vacancy clustering in ordered (L1₀) and random NiFe. Based on our simulations, we predict the vacancy evolution to be in complete contrast between the two systems. While large vacancy clusters, i.e., stacking fault tetrahedra (SFT) are formed in the random structure, no clustering is observed in the ordered-L1₀ structure. Similar simulations are performed on L1₀-CuAu and L1₀-TiAl to understand whether SFT formation is generic in L1₀ structures, or is specific to NiFe. Both materials show SFT formation, thereby highlighting specific defect energetics in L1₀ NiFe that lead to the lack of vacancy clustering. We elucidate that L1₀-NiFe has unique thermodynamic and kinetic defect energetics, i.e., antisite energies, vacancy sublattice preference, and directional migration energy barriers that collectively lead to the lack of vacancy clustering. Finally, understanding such defect energetics could open avenues to prevent defect clustering in the vision towards development of radiation-tolerant concentrated alloys for nuclear reactor applications.

Authors:

Chakraborty, D. ^[1]; Harms, A. ^[1]; Ullah, Mohammad W. ^[2]; Weber, W. J. ^[3]; Aidhy, D. S. ^[1]

University of Wyoming, Laramie, WY (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
University of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Publication Date:: Thu Feb 22 00:00:00 EST 2018

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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

OSTI Identifier:: 1423019

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Computational Materials Science

Additional Journal Information:: Journal Volume: 147; Journal ID: ISSN 0927-0256

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 22 GENERAL STUDIES OF NUCLEAR REACTORS; molecular dynamics simulations; irradiated metals; diffusion mechanism; stacking fault tetrahedron; L10-structure ordered alloys

Citation Formats


                    Chakraborty, D., Harms, A., Ullah, Mohammad W., Weber, W. J., and Aidhy, D. S. Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys.  United States: N. p., 2018. 
Web.  doi:10.1016/j.commatsci.2018.02.011.

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                    Chakraborty, D., Harms, A., Ullah, Mohammad W., Weber, W. J., & Aidhy, D. S. Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys.  United States.  https://doi.org/10.1016/j.commatsci.2018.02.011

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                    Chakraborty, D., Harms, A., Ullah, Mohammad W., Weber, W. J., and Aidhy, D. S. Thu .  
"Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys".  United States.  https://doi.org/10.1016/j.commatsci.2018.02.011.  https://www.osti.gov/servlets/purl/1423019.

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@article{osti_1423019,

  title        = {Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys},

  author       = {Chakraborty, D. and Harms, A. and Ullah, Mohammad W. and Weber, W. J. and Aidhy, D. S.},

  abstractNote = {Using molecular dynamics simulations, we elucidate in this paper the effect of atomic structure on vacancy clustering in ordered (L10) and random NiFe. Based on our simulations, we predict the vacancy evolution to be in complete contrast between the two systems. While large vacancy clusters, i.e., stacking fault tetrahedra (SFT) are formed in the random structure, no clustering is observed in the ordered-L10 structure. Similar simulations are performed on L10-CuAu and L10-TiAl to understand whether SFT formation is generic in L10 structures, or is specific to NiFe. Both materials show SFT formation, thereby highlighting specific defect energetics in L10 NiFe that lead to the lack of vacancy clustering. We elucidate that L10-NiFe has unique thermodynamic and kinetic defect energetics, i.e., antisite energies, vacancy sublattice preference, and directional migration energy barriers that collectively lead to the lack of vacancy clustering. Finally, understanding such defect energetics could open avenues to prevent defect clustering in the vision towards development of radiation-tolerant concentrated alloys for nuclear reactor applications.},

  doi          = {10.1016/j.commatsci.2018.02.011},

  journal      = {Computational Materials Science},

  number       = ,

  volume       = 147,

  place        = {United States},

  year         = {Thu Feb 22 00:00:00 EST 2018},

  month        = {Thu Feb 22 00:00:00 EST 2018}

}

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Title: Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys

Abstract

Citation Formats

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