Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten

Journal Article · · Journal of Nuclear Materials
 [1];  [1];  [2]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
+ Show Author Affiliations
Hydrogen (H) trapping by helium-vacancy (He$$-$$V) complexes in bulk and the near surface region of tungsten (W) have been investigated by molecular statics calculations that evaluate two different W$$-$$H interatomic potentials, which use the same W$$-$$He, He$$-$$He and He$$-$$H potentials. One of the W$$-$$H potentials is a bond-order potential (BOP) developed by Juslin et al., while the other is an embedding atom method (EAM) potential developed by Wang et al. Both potentials overestimate the H binding energies to He clusters in bulk W, as compared to DFT calculations, but properly predict the functional form of the H binding energies to He clusters with increasing number of He and H. The BOP simulations reveal that H binding energies to HexV complexes generally increase with increasing number of He. However, the EAM results indicate that the H binding energy as a function of number of He depends on the number of H, and the H binding energies change slightly at high He content. Compared with available DFT data, both BOP and EAM underestimate the H binding energies to HexV2Hm complexes. Here, the BOP reproduces the He formation energy below a W surface, while the EAM potential better reproduces the H formation energy and the interactions between H and He$$-$$V complexes. Based on these comparisons, we determine that the EAM potential is more accurate than BOP for large-scale molecular dynamics simulations of W$$-$$He$$-$$H interactions. The EAM potential predicts that the difference in the average binding energies of H to stable He$$-$$V complexes near the W surface is less than 0.2 eV and the difference decreases with increasing He content. Thus, the EAM potential indicates that the effect of surfaces on H binding energies to large He$$-$$V complexes below the W surfaces can be ignored.
Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); UT-Battelle LLC/ORNL, Oak Ridge, TN (Unted States); Univ. of Tennessee, Knoxville, TN (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE Office of Science (SC), Fusion Energy Sciences (FES)
Grant/Contract Number:
AC05-00OR22725; SC0006661
OSTI ID:
1543568
Alternate ID(s):
OSTI ID: 1636040
OSTI ID: 22886939
Journal Information:
Journal of Nuclear Materials, Journal Name: Journal of Nuclear Materials Journal Issue: C Vol. 512; ISSN 0022-3115
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

References (53)

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Hydrogen isotope retention and recycling in fusion reactor plasma-facing components journal February 2002
Effects of helium bombardment on the deuterium behavior in tungsten journal December 2002
Helium and hydrogen trapping in W and Mo single-crystals irradiated by He ions journal December 2002
Tritium retention in tungsten exposed to intense fluxes of 100 eV tritons journal March 1999
The effect of ion damage on deuterium trapping in tungsten journal March 1999
Thermal stability of helium–vacancy clusters in iron journal April 2003
First-principles study of vacancy, interstitial, noble gas atom interstitial and vacancy clusters in bcc-W journal October 2016
Towards understanding the strong trapping effects of noble gas elements on hydrogen in tungsten journal March 2017
Hydrogen and helium trapping in tungsten under single and sequential irradiations journal February 2007
Hydrogen and helium trapping in tungsten under simultaneous irradiations journal June 2007
Energetics of He and H atoms with vacancies in tungsten: First-principles approach journal January 2009
An object Kinetic Monte Carlo Simulation of the dynamics of helium and point defects in tungsten journal March 2009
A density functional theory assessment of the clustering behaviour of He and H in tungsten journal April 2009
Simultaneous irradiation effects of hydrogen and helium ions on tungsten journal April 2009
Structure, stability and diffusion of hydrogen in tungsten: A first-principles study journal June 2009
Microscopic damage of tungsten exposed to deuterium–helium mixture plasma in PISCES and its impacts on retention property journal August 2011
Analytical W–He and H–He interatomic potentials for a W–H–He system journal July 2012
Interatomic potentials for simulation of He bubble formation in W journal January 2013
A full tungsten divertor for ITER: Physics issues and design status journal July 2013
Molecular dynamics simulation of the effect of sub-surface helium bubbles on hydrogen retention in tungsten journal July 2013
A comparison of interatomic potentials for modeling tungsten–hydrogen–helium plasma–surface interactions journal August 2015
Modeling of hydrogen desorption from tungsten surface journal August 2015
First-principles investigation of helium dissolution and clustering at a tungsten (1 1 0) surface journal June 2015
Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics journal June 2016
Trapping of He clusters by inert-gas impurities in tungsten: First-principles predictions and experimental validation journal June 2015
First-principles investigation of the orientation influenced He dissolution and diffusion behaviors on  W surfaces journal January 2017
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal December 2000
Elastic Constants of Single‐Crystal Mo and W between 77° and 500°K journal July 1962
Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system journal December 2005
Elastic constants of tungsten between 4.2 and 77 K journal September 1980
Molecular-dynamics analysis of mobile helium cluster reactions near surfaces of plasma-exposed tungsten journal October 2015
First-principles study of stability of helium-vacancy complexes below tungsten surfaces journal May 2018
Plasma-material interactions in current tokamaks and their implications for next step fusion reactors journal December 2001
Helium induced nanoscopic morphology on tungsten under fusion relevant plasma conditions journal January 2008
Towards suppressing H blistering by investigating the physical origin of the H–He interaction in W journal October 2010
A review of modelling and simulation of hydrogen behaviour in tungsten at different scales journal July 2014
Surface morphology and deuterium retention in tungsten exposed to low-energy, high flux pure and helium-seeded deuterium plasmas journal December 2009
Interatomic potentials for modelling radiation defects and dislocations in tungsten journal September 2013
On the binding of nanometric hydrogen–helium clusters in tungsten journal October 2014
Embedded-atom method potential for modeling hydrogen and hydrogen-defect interaction in tungsten journal September 2017
Self-trapping of helium in metals journal November 1981
Trapping of multiple hydrogen atoms in a tungsten monovacancy from first principles journal November 2010
Phase stability, point defects, and elastic properties of W-V and W-Ta alloys journal September 2011
Range Profiles of 300- and 475-eV He + 4 Ions and the Diffusivity of He 4 in Tungsten journal February 1979
Generalized Gradient Approximation Made Simple journal October 1996
Migration Energy of He in W Revisited by Ab Initio Calculations journal November 2006
Solution and Diffusion of Hydrogen in Tungsten journal May 1969
The simulation of metallic hydrogen-helium solutions under the conditions of internal Jupiter regions journal November 2006
Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles journal January 2017
A Molecular Dynamics Study of Subsurface Hydrogen-Helium Bubbles in Tungsten journal January 2017
Formation of Nanostructured Tungsten with Arborescent Shape due to Helium Plasma Irradiation journal January 2006
Micron-Bubble Formation on Polycrystal Tungsten due to Low-Energy and High-Flux Helium Plasma Exposure journal January 2005

Figures / Tables (20)

Table 1(p. 31)table Table 1
Table 2(p. 32)table Table 2
Table 3(p. 33)table Table 3
Table 4(p. 34)table Table 4
Table 5(p. 35)table Table 5
Table 6(p. 36)table Table 6
Fig. 1(p. 37)figure Fig. 1
Fig. 2(p. 38)figure Fig. 2
Fig. 3(p. 39)figure Fig. 3
Fig. 4(p. 40)figure Fig. 4
Fig. 5(p. 41)figure Fig. 5
Fig. 6(p. 42)figure Fig. 6
Fig. 7(p. 43)figure Fig. 7
Fig. 8(p. 44)figure Fig. 8
Fig. 9(p. 45)figure Fig. 9
Fig. 10(p. 46)figure Fig. 10
Fig. 11(p. 47)figure Fig. 11
Fig. 12(p. 48)figure Fig. 12
Fig. 13(p. 49)figure Fig. 13
Fig. 14(p. 50)figure Fig. 14

Similar Records

Related Subjects

36 MATERIALS SCIENCE
Density functional theory
Helium
Hydrogen
Interatomic potential
Materials Science
Nuclear Science & Technology
Tungsten