Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary

Nenninger, Tara; Sansoz, Frederic

doi:10.1016/j.scriptamat.2022.115045

Title: Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary

Abstract

We develop an efficient molecular-statics algorithm for predicting local solute-solute interaction effects on grain-boundary segregation. This algorithm is applied to the segregation and interaction of Ni and Cu solutes in a Σ9 (221) symmetric tilt grain boundary in Ag. It is found that the strength of interaction between two solutes directly correlates with the change of average segregation energy in the local atomic environment of a fixed grain-boundary solute. It is shown that local interaction effects at grain boundaries can be either attractive or repulsive wherein long-range attractive effects increase the propensity for solute cluster nucleation. This study underscores the atomic nature of grain-boundary solute segregation and provides a tool that could yield meaningful insight into heterogeneous solute segregation phenomena in polycrystalline alloys beyond their dilute limit.

Authors:

; Sansoz, Frederic

Publication Date:: Sun Jan 01 00:00:00 EST 2023

Research Org.:: Univ. of Vermont, Burlington, VT (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

OSTI Identifier:: 1887924

Alternate Identifier(s):: OSTI ID: 1993244

Grant/Contract Number:: SC0020054; AC02-05CH11231

Resource Type:: Published Article

Journal Name:: Scripta Materialia

Additional Journal Information:: Journal Name: Scripta Materialia Journal Volume: 222 Journal Issue: C; Journal ID: ISSN 1359-6462

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; grain-boundary segregation; solute interaction; local atomic environment; atomistic modeling

Citation Formats


                    Nenninger, Tara, and Sansoz, Frederic. Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary.  United States: N. p., 2023. 
Web.  doi:10.1016/j.scriptamat.2022.115045.

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                    Nenninger, Tara, & Sansoz, Frederic. Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary.  United States.  https://doi.org/10.1016/j.scriptamat.2022.115045

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                    Nenninger, Tara, and Sansoz, Frederic. Sun .  
"Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary".  United States.  https://doi.org/10.1016/j.scriptamat.2022.115045.

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@article{osti_1887924,

  title        = {Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary},

  author       = {Nenninger, Tara and Sansoz, Frederic},

  abstractNote = {We develop an efficient molecular-statics algorithm for predicting local solute-solute interaction effects on grain-boundary segregation. This algorithm is applied to the segregation and interaction of Ni and Cu solutes in a Σ9 (221) symmetric tilt grain boundary in Ag. It is found that the strength of interaction between two solutes directly correlates with the change of average segregation energy in the local atomic environment of a fixed grain-boundary solute. It is shown that local interaction effects at grain boundaries can be either attractive or repulsive wherein long-range attractive effects increase the propensity for solute cluster nucleation. This study underscores the atomic nature of grain-boundary solute segregation and provides a tool that could yield meaningful insight into heterogeneous solute segregation phenomena in polycrystalline alloys beyond their dilute limit.},

  doi          = {10.1016/j.scriptamat.2022.115045},

  journal      = {Scripta Materialia},

  number       = C,

  volume       = 222,

  place        = {United States},

  year         = {Sun Jan 01 00:00:00 EST 2023},

  month        = {Sun Jan 01 00:00:00 EST 2023}

}

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Title: Local atomic environment analysis of short and long-range solute-solute interactions in a symmetric tilt grain boundary

Abstract

Citation Formats

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