An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten

Sandoval, Luis; Perez, Danny; Uberuaga, Blas P.; Voter, Arthur F.

doi:10.3390/ma12162500

Title: An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten

Abstract

One of the most important challenges for the successful adoption of nuclear fusion power corresponds to plasma-facing materials. Because of its favorable properties in this context (low sputtering yield, high thermal conductivity, high melting point, among others), tungsten is a leading candidate material. Nevertheless, tungsten is affected by the plasma and fusion byproducts. Irradiation by helium nuclei, in particular, strongly modifies the surface structure by a synergy of processes, whose origin is the nucleation and growth of helium bubbles. In this review, we present recent advances in the understanding of helium effects in tungsten from a simulational approach based on accelerated molecular dynamics, which emphasizes the use of realistic parameters, as are expected in experimental and operational fusion power conditions.

Authors:

; Perez, Danny; Uberuaga, Blas P.; Voter, Arthur F.

Publication Date:: Thu Aug 01 00:00:00 EDT 2019

Research Org.:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Fusion Energy Sciences (FES); 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) (SC-22). Materials Sciences & Engineering Division

OSTI Identifier:: 1547692

Alternate Identifier(s):: OSTI ID: 1558075

Report Number(s):: LA-UR-19-26201
Journal ID: ISSN 1996-1944; MATEG9; PII: ma12162500

Grant/Contract Number:: AC52-O6NA25396; AC02-05CH11231; AC05-00OR22725; 89233218CNA000001; AC05- 00OR22725

Resource Type:: Published Article

Journal Name:: Materials

Additional Journal Information:: Journal Name: Materials Journal Volume: 12 Journal Issue: 16; Journal ID: ISSN 1996-1944

Publisher:: MDPI

Country of Publication:: Switzerland

Language:: English

Subject:: 36 MATERIALS SCIENCE; 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; helium bubbles; tungsten; nucleation and growth

Citation Formats


                    Sandoval, Luis, Perez, Danny, Uberuaga, Blas P., and Voter, Arthur F. An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten.  Switzerland: N. p., 2019. 
Web.  doi:10.3390/ma12162500.

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                    Sandoval, Luis, Perez, Danny, Uberuaga, Blas P., & Voter, Arthur F. An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten.  Switzerland.  https://doi.org/10.3390/ma12162500

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                    Sandoval, Luis, Perez, Danny, Uberuaga, Blas P., and Voter, Arthur F. Thu .  
"An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten".  Switzerland.  https://doi.org/10.3390/ma12162500.

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@article{osti_1547692,

  title        = {An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten},

  author       = {Sandoval, Luis and Perez, Danny and Uberuaga, Blas P. and Voter, Arthur F.},

  abstractNote = {One of the most important challenges for the successful adoption of nuclear fusion power corresponds to plasma-facing materials. Because of its favorable properties in this context (low sputtering yield, high thermal conductivity, high melting point, among others), tungsten is a leading candidate material. Nevertheless, tungsten is affected by the plasma and fusion byproducts. Irradiation by helium nuclei, in particular, strongly modifies the surface structure by a synergy of processes, whose origin is the nucleation and growth of helium bubbles. In this review, we present recent advances in the understanding of helium effects in tungsten from a simulational approach based on accelerated molecular dynamics, which emphasizes the use of realistic parameters, as are expected in experimental and operational fusion power conditions.},

  doi          = {10.3390/ma12162500},

  journal      = {Materials},

  number       = 16,

  volume       = 12,

  place        = {Switzerland},

  year         = {Thu Aug 01 00:00:00 EDT 2019},

  month        = {Thu Aug 01 00:00:00 EDT 2019}

}

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Title: An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten

Abstract

Citation Formats

Energetics of small helium clusters near tungsten surface by ab initio calculations journal, February 2018

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

Helium segregation on surfaces of plasma-exposed tungsten journal, January 2016

MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion journal, December 2013

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

First-principles study of stability of helium-vacancy complexes below tungsten surfaces journal, May 2018

Molecular dynamics, Langevin and hydrid Monte Carlo simulations in a multicanonical ensemble journal, September 1996

Dynamics of small mobile helium clusters near tungsten surfaces journal, August 2014

Temperature dependence of underdense nanostructure formation in tungsten under helium irradiation journal, July 2017

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

A molecular dynamics study of helium bombardments on tungsten nanoparticles journal, June 2018

Helium retention and early stages of helium-vacancy complexes formation in low energy helium-implanted tungsten journal, February 2013

Statistical-Temperature Monte Carlo and Molecular Dynamics Algorithms journal, August 2006

Adaptive kinetic Monte Carlo for first-principles accelerated dynamics journal, September 2008

Migration Energy of He in W Revisited by Ab Initio Calculations journal, November 2006

Molecular dynamics studies of temperature effects on low energy helium bombardments on tungsten surfaces journal, April 2012

New helium bubble growth mode at a symmetric grain-boundary in tungsten: accelerated molecular dynamics study journal, July 2018

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

Solute–point defect interactions in bcc systems: Focus on first principles modelling in W and RPV steels journal, June 2012

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

Vacancy creation by helium trapping at substitutional krypton in tungsten journal, March 1977

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

Temperature-accelerated dynamics for simulation of infrequent events journal, June 2000

Helium segregation and transport behavior near ⟨100⟩ and ⟨110⟩ symmetric tilt grain boundaries in tungsten journal, June 2018

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

Elastic fields of a dislocation loop near a stress‐free surface journal, September 1978

Modeling of the self trapping of helium and the trap mutation in tungsten using DFT and empirical potentials based on DFT journal, October 2014

Energetics and kinetics unveiled on helium cluster growth in tungsten journal, August 2015

Estimation of the lifetime of small helium bubbles near tungsten surfaces – A methodological study journal, September 2016

Thermal stability of helium–vacancy clusters in iron journal, April 2003

The influence of high grain boundary density on helium retention in tungsten journal, February 2015

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

Helium bubble growth under strain fields in tungsten investigated by atomic method journal, December 2019

Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten journal, October 2014

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

The dislocation loop near a free surface journal, July 1970

Continuum-scale modeling of helium bubble bursting under plasma-exposed tungsten surfaces journal, November 2018

A new interatomic potential function for helium journal, January 1968

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal, December 2009

Molecular dynamics study on the interactions between helium projectiles and helium bubbles pre-existing in tungsten surfaces journal, February 2016

Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics journal, April 2014

Reflection and implantation of low energy helium with tungsten surfaces journal, April 2014

Migration mechanisms of helium in copper and tungsten journal, August 2014

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

Formation of helium-bubble networks in tungsten journal, October 2018

Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table journal, December 2001

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

The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions journal, May 2017

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

Energetics of small helium clusters near tungsten surface by ab initio calculations
journal, February 2018

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

Helium segregation on surfaces of plasma-exposed tungsten
journal, January 2016

MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion
journal, December 2013

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

First-principles study of stability of helium-vacancy complexes below tungsten surfaces
journal, May 2018

Molecular dynamics, Langevin and hydrid Monte Carlo simulations in a multicanonical ensemble
journal, September 1996

Dynamics of small mobile helium clusters near tungsten surfaces
journal, August 2014

Temperature dependence of underdense nanostructure formation in tungsten under helium irradiation
journal, July 2017

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

A molecular dynamics study of helium bombardments on tungsten nanoparticles
journal, June 2018

Helium retention and early stages of helium-vacancy complexes formation in low energy helium-implanted tungsten
journal, February 2013

Statistical-Temperature Monte Carlo and Molecular Dynamics Algorithms
journal, August 2006

Adaptive kinetic Monte Carlo for first-principles accelerated dynamics
journal, September 2008

Migration Energy of He in W Revisited by Ab Initio Calculations
journal, November 2006

Molecular dynamics studies of temperature effects on low energy helium bombardments on tungsten surfaces
journal, April 2012

New helium bubble growth mode at a symmetric grain-boundary in tungsten: accelerated molecular dynamics study
journal, July 2018

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

Solute–point defect interactions in bcc systems: Focus on first principles modelling in W and RPV steels
journal, June 2012

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

Vacancy creation by helium trapping at substitutional krypton in tungsten
journal, March 1977

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

Temperature-accelerated dynamics for simulation of infrequent events
journal, June 2000

Helium segregation and transport behavior near ⟨100⟩ and ⟨110⟩ symmetric tilt grain boundaries in tungsten
journal, June 2018

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

Elastic fields of a dislocation loop near a stress‐free surface
journal, September 1978

Modeling of the self trapping of helium and the trap mutation in tungsten using DFT and empirical potentials based on DFT
journal, October 2014

Energetics and kinetics unveiled on helium cluster growth in tungsten
journal, August 2015

Estimation of the lifetime of small helium bubbles near tungsten surfaces – A methodological study
journal, September 2016

Thermal stability of helium–vacancy clusters in iron
journal, April 2003

The influence of high grain boundary density on helium retention in tungsten
journal, February 2015

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

Helium bubble growth under strain fields in tungsten investigated by atomic method
journal, December 2019

Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten
journal, October 2014

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

The dislocation loop near a free surface
journal, July 1970

Continuum-scale modeling of helium bubble bursting under plasma-exposed tungsten surfaces
journal, November 2018

A new interatomic potential function for helium
journal, January 1968

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

Molecular dynamics study on the interactions between helium projectiles and helium bubbles pre-existing in tungsten surfaces
journal, February 2016

Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics
journal, April 2014

Reflection and implantation of low energy helium with tungsten surfaces
journal, April 2014

Migration mechanisms of helium in copper and tungsten
journal, August 2014

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

Formation of helium-bubble networks in tungsten
journal, October 2018

Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
journal, December 2001

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

The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions
journal, May 2017

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