Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects

Frolov, Timofey; Zhu, Qiang; Oppelstrup, Tomas; Marian, Jaime; Rudd, Robert E.

doi:10.1016/j.actamat.2018.07.051

Title: Structures and transitions in bcc tungsten grain boundaries and their role in the absorption of point defects

Journal Article · Tue Aug 14 00:00:00 EDT 2018 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2018.07.051· OSTI ID:1524287

^[1]; Zhu, Qiang ^[2]; Oppelstrup, Tomas ^[1]; Marian, Jaime ^[3]; Rudd, Robert E. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Nevada, Las Vegas, NV (United States)
Univ. of California, Los Angeles, CA (United States)

We use atomistic simulations to investigate grain boundary (GB) phase transitions in elemental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt boundaries in face-centered cubic (fcc) copper, we perform a systematic investigation of [100] and [110] symmetric tilt high-angle and low-angle boundaries in bcc tungsten. The structures of these boundaries have been investigated previously by atomistic simulations in several different bcc metals including tungsten using the the γ-surface method, which has limitations. In this work we use a recently developed computational tool based on the USPEX structure prediction code to perform an evolutionary grand canonical search of GB structure at 0 K. For high-angle [100] tilt boundaries the ground states generated by the evolutionary algorithm agree with the predictions of the γ-surface method. For the [110] tilt boundaries, the search predicts novel high-density low-energy grain boundary structures and multiple grain boundary phases within the entire misorientation range. Molecular dynamics simulation demonstrate that the new structures are more stable at high temperature. We observe first-order grain boundary phase transitions and investigate how the structural multiplicity affects the mechanisms of the point defect absorption. Specifically, we demonstrate a two-step nucleation process, when initially the point defects are absorbed through a formation of a metastable GB structure with higher density, followed by a transformation of this structure into a GB interstitial loop or a different GB phase.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: AC52-07NA27344; 17-LW-012; NA0001982

OSTI ID:: 1524287

Alternate ID(s):: OSTI ID: 1694060

Report Number(s):: LLNL-JRNL-749083; 934273

Journal Information:: Acta Materialia, Vol. 159, Issue C; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 31 works

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