First-principles study of stability of helium-vacancy complexes below tungsten surfaces

Yang, Li; Bergstrom, Z. J.; Wirth, B. D.

doi:10.1063/1.5027088

First-principles study of stability of helium-vacancy complexes below tungsten surfaces

Journal Article · Thu May 24 00:00:00 EDT 2018 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5027088· OSTI ID:1543860

Yang, Li ^[1]; Bergstrom, Z. J. ^[1]; Wirth, B. D. ^[2]

Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Density function theory calculations have been performed to study the stability of small helium-vacancy (He-V) complexes near tungsten (W) surfaces of different orientations. The results show that the stability of vacancies and He-V complexes near W surfaces depends on surface orientation. However, as the depth below the surface increased beyond about 0.65–0.8 nm, the stability of He-V complexes is similar to the bulk. The formation energies of single vacancies and di-vacancies at depths less than 0.2 nm below the W(110) surface are higher than for W(100) or W(111) surfaces, but have lower energies at depths between 0.2 and 0.65 nm. The formation energies of He-V complexes below W surfaces are sensitive to the geometric orientation of the He and vacancy, especially below the W(111) surface. Within about 0.2 nm of the top layer of the three W surfaces, neither a vacancy nor a di-vacancy can trap He. Because of the lower formation energy of He-V complexes and higher He binding energy to vacancies below the W(110) surface, the He desorption from the W(110) surface is less likely to occur than from the W(100) and W(111) surfaces. Here, our results provide fundamental insight into the differences in surface morphology changes observed in single W crystals with different surface orientations under He plasma exposure.

View Accepted Manuscript (DOE)

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)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1543860

Alternate ID(s):: OSTI ID: 1438952

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 20 Vol. 123; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (42)

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Tritium retention in tungsten exposed to intense fluxes of 100 eV tritons Causey, R.; Wilson, K.; Venhaus, T. Journal of Nuclear Materials, Vol. 266-269 https://doi.org/10.1016/S0022-3115(98)00538-8	journal	March 1999
Effect of tungsten crystallographic orientation on He-ion-induced surface morphology changes Parish, C. M.; Hijazi, H.; Meyer, H. M. Acta Materialia, Vol. 62 https://doi.org/10.1016/j.actamat.2013.09.045	journal	January 2014
Atomistic simulations of helium clustering and grain boundary reconstruction in alpha-iron Yang, L.; Gao, F.; Kurtz, R. J. Acta Materialia, Vol. 82 https://doi.org/10.1016/j.actamat.2014.09.015	journal	January 2015
Modeling and simulation of helium behavior in tungsten: A first-principles investigation Zhou, Hong-Bo; Li, Yu-Hao; Lu, Guang-Hong Computational Materials Science, Vol. 112 https://doi.org/10.1016/j.commatsci.2015.09.019	journal	February 2016
First-principles study of vacancy, interstitial, noble gas atom interstitial and vacancy clusters in bcc-W Huang, Gui-Yang; Juslin, Niklas; Wirth, Brian D. Computational Materials Science, Vol. 123 https://doi.org/10.1016/j.commatsci.2016.06.022	journal	October 2016
An object Kinetic Monte Carlo Simulation of the dynamics of helium and point defects in tungsten Becquart, C. S.; Domain, C. Journal of Nuclear Materials, Vol. 385, Issue 2 https://doi.org/10.1016/j.jnucmat.2008.11.027	journal	March 2009
Enhanced erosion of tungsten plasma-facing components subject to simultaneous heat pulses and deuterium plasma Umstadter, K. R.; Doerner, R.; Tynan, G. Journal of Nuclear Materials, Vol. 386-388 https://doi.org/10.1016/j.jnucmat.2008.12.209	journal	April 2009
Helium bubble formation on tungsten in dependence of fabrication method Yamagiwa, Masato; Kajita, Shin; Ohno, Noriyasu Journal of Nuclear Materials, Vol. 417, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2011.02.007	journal	October 2011
Influence of crystal orientation on damages of tungsten exposed to helium plasma Ohno, Noriyasu; Hirahata, Yuki; Yamagiwa, Masato Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.190	journal	July 2013
First-principles investigation of helium dissolution and clustering at a tungsten (1 1 0) surface Wang, Jinlong; Zhang, Ying; Zhou, Hong-Bo Journal of Nuclear Materials, Vol. 461 https://doi.org/10.1016/j.jnucmat.2015.03.026	journal	June 2015
Ab initio calculations about intrinsic point defects and He in W Becquart, C. S.; Domain, C. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 255, Issue 1 https://doi.org/10.1016/j.nimb.2006.11.006	journal	February 2007
The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions Perez, Danny; Sandoval, Luis; Blondel, Sophie Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-02428-2	journal	May 2017
Morphologies of tungsten nanotendrils grown under helium exposure Wang, Kun; Doerner, R. P.; Baldwin, M. J. Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep42315	journal	February 2017
First-principles investigation of the orientation influenced He dissolution and diffusion behaviors on W surfaces Pan, G. Y.; Li, Y. G.; Zhang, Y. S. RSC Advances, Vol. 7, Issue 41 https://doi.org/10.1039/C7RA03281A	journal	January 2017
Interactions of mobile helium clusters with surfaces and grain boundaries of plasma-exposed tungsten Hu, Lin; Hammond, Karl D.; Wirth, Brian D. Journal of Applied Physics, Vol. 115, Issue 17 https://doi.org/10.1063/1.4874675	journal	May 2014
Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten Hammond, Karl D.; Wirth, Brian D. Journal of Applied Physics, Vol. 116, Issue 14 https://doi.org/10.1063/1.4897419	journal	October 2014
Molecular-dynamics analysis of mobile helium cluster reactions near surfaces of plasma-exposed tungsten Hu, Lin; Hammond, Karl D.; Wirth, Brian D. Journal of Applied Physics, Vol. 118, Issue 16 https://doi.org/10.1063/1.4933393	journal	October 2015
Plasma-material interactions in current tokamaks and their implications for next step fusion reactors Federici, G.; Skinner, C. H.; Brooks, J. N. Nuclear Fusion, Vol. 41, Issue 12 https://doi.org/10.1088/0029-5515/41/12/218	journal	December 2001
Blister bursting and deuterium bursting release from tungsten exposed to high fluences of high flux and low energy deuterium plasma Shu, W. M.; Wakai, E.; Yamanishi, T. Nuclear Fusion, Vol. 47, Issue 3 https://doi.org/10.1088/0029-5515/47/3/006	journal	February 2007
Helium induced nanoscopic morphology on tungsten under fusion relevant plasma conditions Baldwin, M. J.; Doerner, R. P. Nuclear Fusion, Vol. 48, Issue 3 https://doi.org/10.1088/0029-5515/48/3/035001	journal	January 2008
Formation process of tungsten nanostructure by the exposure to helium plasma under fusion relevant plasma conditions Kajita, Shin; Sakaguchi, Wataru; Ohno, Noriyasu Nuclear Fusion, Vol. 49, Issue 9 https://doi.org/10.1088/0029-5515/49/9/095005	journal	August 2009
Tungsten surface evolution by helium bubble nucleation, growth and rupture Sefta, Faiza; Hammond, Karl D.; Juslin, Niklas Nuclear Fusion, Vol. 53, Issue 7 https://doi.org/10.1088/0029-5515/53/7/073015	journal	June 2013
Direct time-resolved observation of tungsten nanostructured growth due to helium plasma exposure Fiflis, P.; Curreli, D.; Ruzic, D. N. Nuclear Fusion, Vol. 55, Issue 3 https://doi.org/10.1088/0029-5515/55/3/033020	journal	March 2015
Molecular dynamics and Monte Carlo hybrid simulation for fuzzy tungsten nanostructure formation Ito, A. M.; Takayama, A.; Oda, Y. Nuclear Fusion, Vol. 55, Issue 7 https://doi.org/10.1088/0029-5515/55/7/073013	journal	June 2015
Viscoelastic model of tungsten ‘fuzz’ growth Krasheninnikov, S. I. Physica Scripta, Vol. T145 https://doi.org/10.1088/0031-8949/2011/T145/014040	journal	December 2011
Helium plasma irradiation on single crystal tungsten and undersized atom doped tungsten alloys Kajita, Shin; Yoshida, Naoaki; Ohno, Noriyasu Physica Scripta, Vol. 89, Issue 2 https://doi.org/10.1088/0031-8949/89/02/025602	journal	January 2014
Helium segregation on surfaces of plasma-exposed tungsten Maroudas, Dimitrios; Blondel, Sophie; Hu, Lin Journal of Physics: Condensed Matter, Vol. 28, Issue 6 https://doi.org/10.1088/0953-8984/28/6/064004	journal	January 2016
Effect of grain size on the behavior of hydrogen/helium retention in tungsten: a cluster dynamics modeling Zhao, Zhe; Li, Yonggang; Zhang, Chuanguo Nuclear Fusion, Vol. 57, Issue 8 https://doi.org/10.1088/1741-4326/aa7640	journal	June 2017
Self-trapping of helium in metals Wilson, W. D.; Bisson, C. L.; Baskes, M. I. Physical Review B, Vol. 24, Issue 10 https://doi.org/10.1103/PhysRevB.24.5616	journal	November 1981
Multilayer-relaxation geometry and electronic structure of a W(111) surface Holzwarth, N. A. W.; Chervenak, J. A.; Kimmer, C. J. Physical Review B, Vol. 48, Issue 16 https://doi.org/10.1103/PhysRevB.48.12136	journal	October 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Diffusion of Fe atoms on W surfaces and Fe ∕ W films and along surface steps Spišák, D.; Hafner, J. Physical Review B, Vol. 70, Issue 19 https://doi.org/10.1103/PhysRevB.70.195426	journal	November 2004
Competing Kinetics and He Bubble Morphology in W Sandoval, Luis; Perez, Danny; Uberuaga, Blas P. Physical Review Letters, Vol. 114, Issue 10 https://doi.org/10.1103/PhysRevLett.114.105502	journal	March 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Model of fuzz formation on a tungsten surface Martynenko, Yu. V.; Nagel’, M. Yu. Plasma Physics Reports, Vol. 38, Issue 12 https://doi.org/10.1134/S1063780X12110074	journal	December 2012
Loop punching and bubble rupture causing surface roughening —A model for W fuzz growth Lasa, A.; Tähtinen, S. K.; Nordlund, K. EPL (Europhysics Letters), Vol. 105, Issue 2 https://doi.org/10.1209/0295-5075/105/25002	journal	January 2014
Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles Samolyuk, G. D.; Osetsky, Y. N.; Stoller, R. E. Fusion Science and Technology, Vol. 71, Issue 1 https://doi.org/10.13182/FST16-118	journal	January 2017
Comparison of two tungsten–helium interatomic potentials Wang, Li-Fang; Shu, Xiaolin; Lu, Guang-Hong Journal of Materials Research, Vol. 30, Issue 9 https://doi.org/10.1557/jmr.2014.407	journal	January 2015
Formation of Nanostructured Tungsten with Arborescent Shape due to Helium Plasma Irradiation Takamura, Shuichi; Ohno, Noriyasu; Nishijima, Dai Plasma and Fusion Research, Vol. 1 https://doi.org/10.1585/pfr.1.051	journal	January 2006
Micron-Bubble Formation on Polycrystal Tungsten due to Low-Energy and High-Flux Helium Plasma Exposure Nishijima, Dai; Miyamoto, Mitsutaka; Iwakiri, Hirotomo MATERIALS TRANSACTIONS, Vol. 46, Issue 3 https://doi.org/10.2320/matertrans.46.561	journal	January 2005

Cited By (2)

An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten Sandoval, Luis; Perez, Danny; Uberuaga, Blas P. Materials, Vol. 12, Issue 16 https://doi.org/10.3390/ma12162500	journal	August 2019
Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study Yang, L.; Wirth, B. D. Journal of Applied Physics, Vol. 123, Issue 21 https://doi.org/10.1063/1.5027805	journal	June 2018

Similar Records

Energetics of hydrogen and helium-vacancy complexes in bulk and near surfaces of tungsten: First-principles study

Journal Article · Wed May 30 20:00:00 EDT 2018 · Journal of Applied Physics · OSTI ID:1543863

First-principles study of hydrogen diffusion and self-clustering below tungsten surfaces

Journal Article · Tue Apr 23 20:00:00 EDT 2019 · Journal of Applied Physics · OSTI ID:1528909

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

Journal Article · Mon Oct 22 20:00:00 EDT 2018 · Journal of Nuclear Materials · OSTI ID:1543568

Related Subjects

70 PLASMA PHYSICS AND FUSION TECHNOLOGY
Physics

First-principles study of stability of helium-vacancy complexes below tungsten surfaces

Citation Formats

References (42)

Cited By (2)

Similar Records

Related Subjects