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Title: Helium segregation and transport behavior near $$\langle$$100$$\rangle$$ and $$\langle$$110$$\rangle$$ symmetric tilt grain boundaries in tungsten

Abstract

This work reports on the results of a systematic atomistic modeling study of small helium cluster behavior near tungsten symmetric tilt grain boundaries. This behavior was viewed qualitatively by molecular dynamics simulations and quantitatively by molecular statics simulations combined with elastic inclusion theory. The sink strength is used to describe the magnitude of the clusters' attraction to the grain boundary. We find that small helium clusters show impeded transport behavior relative to the bulk around all types of grain boundaries, including low-angle, high-angle, low-Sigma-value, and high-Sigma-value grain boundaries. Helium clusters tend to become trapped near, but usually not directly on, the grain boundary plane. Both the distance between the helium cluster and the grain boundary when the cluster first becomes immobilized and the sink strength are correlated with helium cluster size, grain boundary formation energy, grain boundary tilt angle, excess volume, and other aspects of grain boundary structure. We anticipate similar impeded transport behavior for other types of grain boundaries and in other metals, because helium is effectively insoluble in most materials and has a similar interstitial-based diffusion mechanism in most metals.

Authors:
 [1];  [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of Missouri, Columbia, MO (United States)
  2. Univ. of Massachusetts, Amherst, MA (United States)
Publication Date:
Research Org.:
Univ. of Massachusetts, Amherst, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); National Science Foundation (NSF)
OSTI Identifier:
1540194
Alternate Identifier(s):
OSTI ID: 1454354
Grant/Contract Number:  
SC0008875; SC0018421; 4000135920
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 22; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Yang, Zhuocen, Hu, Lin, Maroudas, Dimitrios, and Hammond, Karl D. Helium segregation and transport behavior near $\langle$100$\rangle$ and $\langle$110$\rangle$ symmetric tilt grain boundaries in tungsten. United States: N. p., 2018. Web. doi:10.1063/1.5026617.
Yang, Zhuocen, Hu, Lin, Maroudas, Dimitrios, & Hammond, Karl D. Helium segregation and transport behavior near $\langle$100$\rangle$ and $\langle$110$\rangle$ symmetric tilt grain boundaries in tungsten. United States. doi:10.1063/1.5026617.
Yang, Zhuocen, Hu, Lin, Maroudas, Dimitrios, and Hammond, Karl D. Wed . "Helium segregation and transport behavior near $\langle$100$\rangle$ and $\langle$110$\rangle$ symmetric tilt grain boundaries in tungsten". United States. doi:10.1063/1.5026617. https://www.osti.gov/servlets/purl/1540194.
@article{osti_1540194,
title = {Helium segregation and transport behavior near $\langle$100$\rangle$ and $\langle$110$\rangle$ symmetric tilt grain boundaries in tungsten},
author = {Yang, Zhuocen and Hu, Lin and Maroudas, Dimitrios and Hammond, Karl D.},
abstractNote = {This work reports on the results of a systematic atomistic modeling study of small helium cluster behavior near tungsten symmetric tilt grain boundaries. This behavior was viewed qualitatively by molecular dynamics simulations and quantitatively by molecular statics simulations combined with elastic inclusion theory. The sink strength is used to describe the magnitude of the clusters' attraction to the grain boundary. We find that small helium clusters show impeded transport behavior relative to the bulk around all types of grain boundaries, including low-angle, high-angle, low-Sigma-value, and high-Sigma-value grain boundaries. Helium clusters tend to become trapped near, but usually not directly on, the grain boundary plane. Both the distance between the helium cluster and the grain boundary when the cluster first becomes immobilized and the sink strength are correlated with helium cluster size, grain boundary formation energy, grain boundary tilt angle, excess volume, and other aspects of grain boundary structure. We anticipate similar impeded transport behavior for other types of grain boundaries and in other metals, because helium is effectively insoluble in most materials and has a similar interstitial-based diffusion mechanism in most metals.},
doi = {10.1063/1.5026617},
journal = {Journal of Applied Physics},
number = 22,
volume = 123,
place = {United States},
year = {2018},
month = {6}
}

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Cited by: 4 works
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    Works referencing / citing this record:

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    journal, July 2018


    Helium flux effects on bubble growth and surface morphology in plasma-facing tungsten from large-scale molecular dynamics simulations
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