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Title: New helium bubble growth mode at a symmetric grain-boundary in tungsten: accelerated molecular dynamics study

Abstract

This work, with an emphasis on helium irradiation rates appropriate for fusion-plasma conditions, advances the understanding of helium evolution at grain boundaries in W, an important consideration in the understanding of W as a plasma-facing component. Using accelerated molecular dynamics, helium bubble nucleation and growth at a symmetric Σ5[100](310) tilt grain-boundary in W is studied. The simulations reveal that the growth mode associated with bubble growth at the grain-boundary leads to a suppression of the helium supply to the bubble and hence to arrested growth. Such an unconventional bubble growth mode may dominate in materials with a high density of sinks.

Authors:
 [1];  [1];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21); USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1463492
Report Number(s):
LA-UR-18-21172
Journal ID: ISSN 2166-3831; TRN: US1902307
Grant/Contract Number:  
AC52-06NA25396; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Materials Research Letters
Additional Journal Information:
Journal Volume: 6; Journal Issue: 9; Journal ID: ISSN 2166-3831
Publisher:
Taylor and Francis
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; helium bubble; tungsten; grain-boundaries; nucleation and growth; plasma-facing material

Citation Formats

Liu, X. -Y., Uberuaga, B. P., Perez, D., and Voter, A. F. New helium bubble growth mode at a symmetric grain-boundary in tungsten: accelerated molecular dynamics study. United States: N. p., 2018. Web. doi:10.1080/21663831.2018.1494637.
Liu, X. -Y., Uberuaga, B. P., Perez, D., & Voter, A. F. New helium bubble growth mode at a symmetric grain-boundary in tungsten: accelerated molecular dynamics study. United States. doi:10.1080/21663831.2018.1494637.
Liu, X. -Y., Uberuaga, B. P., Perez, D., and Voter, A. F. Sat . "New helium bubble growth mode at a symmetric grain-boundary in tungsten: accelerated molecular dynamics study". United States. doi:10.1080/21663831.2018.1494637. https://www.osti.gov/servlets/purl/1463492.
@article{osti_1463492,
title = {New helium bubble growth mode at a symmetric grain-boundary in tungsten: accelerated molecular dynamics study},
author = {Liu, X. -Y. and Uberuaga, B. P. and Perez, D. and Voter, A. F.},
abstractNote = {This work, with an emphasis on helium irradiation rates appropriate for fusion-plasma conditions, advances the understanding of helium evolution at grain boundaries in W, an important consideration in the understanding of W as a plasma-facing component. Using accelerated molecular dynamics, helium bubble nucleation and growth at a symmetric Σ5[100](310) tilt grain-boundary in W is studied. The simulations reveal that the growth mode associated with bubble growth at the grain-boundary leads to a suppression of the helium supply to the bubble and hence to arrested growth. Such an unconventional bubble growth mode may dominate in materials with a high density of sinks.},
doi = {10.1080/21663831.2018.1494637},
journal = {Materials Research Letters},
number = 9,
volume = 6,
place = {United States},
year = {2018},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 2 works
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Figures / Tables:

Figure-1 Figure-1: The atomic structure of the Σ5[001](310) tilt GB in W, viewed (a) along the tilt axis direction showing the typical ‘kite-like’ structural units at the GB region and (b) along the [130]grain1/[310]grain2 direction, highlighting the shift between the two grains in the lowest energy GB structure. (c) A perspectivemore » view of the supercell.« less

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Works referenced in this record:

Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions
journal, June 2017

  • Marian, Jaime; Becquart, Charlotte S.; Domain, Christophe
  • Nuclear Fusion, Vol. 57, Issue 9
  • DOI: 10.1088/1741-4326/aa5e8d

Plasma–wall interaction issues in ITER
journal, March 2001


Materials for the plasma-facing components of fusion reactors
journal, August 2004


Tungsten surface evolution by helium bubble nucleation, growth and rupture
journal, June 2013


Interactions of mobile helium clusters with surfaces and grain boundaries of plasma-exposed tungsten
journal, May 2014

  • Hu, Lin; Hammond, Karl D.; Wirth, Brian D.
  • Journal of Applied Physics, Vol. 115, Issue 17
  • DOI: 10.1063/1.4874675

Diffusion and transformation kinetics of small helium clusters in bulk tungsten
journal, July 2014


The thermodynamic and kinetic interactions of He interstitial clusters with bubbles in W
journal, May 2016

  • Perez, Danny; Sandoval, Luis; Uberuaga, Blas P.
  • Journal of Applied Physics, Vol. 119, Issue 20
  • DOI: 10.1063/1.4951706

Differential regulation of PKD isoforms in oxidative stress conditions through phosphorylation of a conserved Tyr in the P+1 loop
journal, April 2017


Competing Kinetics and He Bubble Morphology in W
journal, March 2015


Atomistic modeling of growth and coalescence of helium nano-bubbles in tungsten
journal, August 2015


A new loop-punching mechanism for helium bubble growth in tungsten
journal, December 2017


Growth Rate Effects on the Formation of Dislocation Loops Around Deep Helium Bubbles in Tungsten
journal, January 2017

  • Sandoval, Luis; Perez, Danny; Uberuaga, Blas P.
  • Fusion Science and Technology, Vol. 71, Issue 1
  • DOI: 10.13182/FST16-116

Helium impurity transport on grain boundaries: Enhanced or inhibited?
journal, June 2015


Atomistic modeling of helium segregation to grain boundaries in tungsten and its effect on de-cohesion
journal, July 2017


Dynamics of Small Mobile Helium Clusters Near a Symmetric Tilt Grain Boundary of Plasma-Exposed Tungsten
journal, January 2017

  • Hu, Lin; Hammond, Karl D.; Wirth, Brian D.
  • Fusion Science and Technology, Vol. 71, Issue 1
  • DOI: 10.13182/FST16-105

In-situ TEM observation of the response of ultrafine- and nanocrystalline-grained tungsten to extreme irradiation environments
journal, May 2014

  • El-Atwani, O.; Hinks, J. A.; Greaves, G.
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep04716

Influence of grain boundaries on the radiation-induced defects and hydrogen in nanostructured and coarse-grained tungsten
journal, January 2017


Strong trapping and slow diffusion of helium in a tungsten grain boundary
journal, April 2017


Helium bubble growth at BCC twist grain boundaries
journal, December 2011


He–V cluster nucleation and growth in α-Fe grain boundaries
journal, February 2017


An atomistic modeling of He bubble stability at grain boundaries in alpha-Fe
journal, November 2013


Properties of He clustering in α-Fe grain boundaries
journal, April 2015


Atomistic simulations of helium clustering and grain boundary reconstruction in alpha-iron
journal, January 2015


Modeling radiation damage near grain boundary in helium-doped α-iron
journal, August 2014

  • Xu, C. P.; Liu, X. -Y.; Gao, F.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 332
  • DOI: 10.1016/j.nimb.2014.02.111

Parallel replica method for dynamics of infrequent events
journal, June 1998


The parallel replica dynamics method – Coming of age
journal, April 2015


Symmetrical tilt grain boundaries in bcc transition metals: Comparison of semiempirical with ab-initio total-energy calculations
journal, October 2000


The rigid-body displacement observed at the ∑ = 5, (310)-[001] symmetric tilt grain boundary in central transition bcc metals
journal, May 2002

  • Campbell, Geoffrey H.; Kumar, Mukul; King, Wayne E.
  • Philosophical Magazine A, Vol. 82, Issue 8
  • DOI: 10.1080/01418610208240038

Ab initio calculations of grain boundaries in bcc metals
journal, March 2016

  • Scheiber, Daniel; Pippan, Reinhard; Puschnig, Peter
  • Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 3
  • DOI: 10.1088/0965-0393/24/3/035013

Interatomic potentials for simulation of He bubble formation in W
journal, January 2013


An improved N -body semi-empirical model for body-centred cubic transition metals
journal, July 1987


Helium effects on tungsten under fusion-relevant plasma loading conditions
journal, July 2013


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

He cluster dynamics in W in the presence of cluster induced formation of He traps
journal, January 2016


Structural phase transformations in metallic grain boundaries
journal, May 2013

  • Frolov, Timofey; Olmsted, David L.; Asta, Mark
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms2919

Efficient Annealing of Radiation Damage Near Grain Boundaries via Interstitial Emission
journal, March 2010


Coupled motion of grain boundaries in bcc tungsten as a possible radiation-damage healing mechanism under fusion reactor conditions
journal, April 2013


The relationship between grain boundary structure, defect mobility and grain boundary sink efficiency
journal, March 2015

  • Uberuaga, Blas Pedro; Vernon, Louis J.; Martinez, Enrique
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep09095

Recent Developments in Irradiation-Resistant Steels
journal, August 2008


    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.