A tungsten-rhenium interatomic potential for point defect studies

Setyawan, Wahyu; Gao, Ning; Kurtz, Richard J.

doi:10.1063/1.5030113

Title: A tungsten-rhenium interatomic potential for point defect studies

Abstract

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).

Authors:

^[1]; Gao, Ning ^[2];

^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Chinese Academy of Sciences (CAS), Lanzhou (China)

Publication Date:: Mon May 28 00:00:00 EDT 2018

Research Org.:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1439683

Alternate Identifier(s):: OSTI ID: 1438284

Report Number(s):: PNNL-SA-132893
Journal ID: ISSN 0021-8979; AT2030110; TRN: US1900632

Grant/Contract Number:: AC05-76RL01830

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 123; Journal Issue: 20; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; tungsten-rhenium interatomic potential; point defects; rhenium dumbbell migration; density functional theory; tungsten-rhenium intermetallic phases; fusion materials

Citation Formats


                    Setyawan, Wahyu, Gao, Ning, and Kurtz, Richard J. A tungsten-rhenium interatomic potential for point defect studies.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5030113.

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                    Setyawan, Wahyu, Gao, Ning, & Kurtz, Richard J. A tungsten-rhenium interatomic potential for point defect studies.  United States.  https://doi.org/10.1063/1.5030113

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                    Setyawan, Wahyu, Gao, Ning, and Kurtz, Richard J. Mon .  
"A tungsten-rhenium interatomic potential for point defect studies".  United States.  https://doi.org/10.1063/1.5030113.  https://www.osti.gov/servlets/purl/1439683.

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@article{osti_1439683,

  title        = {A tungsten-rhenium interatomic potential for point defect studies},

  author       = {Setyawan, Wahyu and Gao, Ning and Kurtz, Richard J.},

  abstractNote = {A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).},

  doi          = {10.1063/1.5030113},

  journal      = {Journal of Applied Physics},

  number       = 20,

  volume       = 123,

  place        = {United States},

  year         = {Mon May 28 00:00:00 EDT 2018},

  month        = {Mon May 28 00:00:00 EDT 2018}

}

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Figures / Tables:

FIG. 1: Interstitial sites in an hcp lattice: crowdion (C), octahedral (O), split dumbbell (S), tetrahedral (T), basal projections of octahedral (BO) and tetrahedral (BT), basal crowdion (BC), and basal split dumbbell (BS).

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Gharaee, Leili; Marian, Jaime; Erhart, Paul
arXiv
DOI: 10.48550/arxiv.1607.00230

Interatomic potentials from first-principles calculations: the force-matching method
text, January 1993

Ercolessi, Furio; Adams, James B.
arXiv
DOI: 10.48550/arxiv.cond-mat/9306054

Development of advanced high heat flux and plasma-facing materials
text, January 2017

Linsmeier, Ch; Rieth, M.; Aktaa, J.
Karlsruhe
DOI: 10.5445/ir/1000078004

Works referencing / citing this record:

Assessment of hardening due to non-coherent precipitates in tungsten-rhenium alloys at the atomic scale
journal, November 2019

Bonny, G.; Bakaev, A.; Terentyev, D.
Scientific Reports, Vol. 9, Issue 1
DOI: 10.1038/s41598-019-52521-x

Figures / Tables found in this record:

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

Similar Records in DOE PAGES and OSTI.GOV collections:

DEVELOPMENT OF INTERATOMIC POTENTIALS IN TUNGSTEN-RHENIUM SYSTEMS

Book Setyawan, Wahyu ; Nandipati, Giridhar ; Kurtz, Richard J.

Reference data are generated using the ab initio method to fit interatomic potentials for the W-Re system. The reference data include single phases of W and Re, strained structures, slabs, systems containing several concentrations of vacancies, systems containing various types of interstitial defects, melt structures, structures in the σ and χ phases, and structures containing several concentrations of solid solutions of Re in bcc W and W in hcp Re. Future work will start the fitting iterations.
A new Fe–He interatomic potential based on ab initio calculations in α-Fe

Journal Article Gao, F. ; Deng, Huiqiu ; Heinisch, H. L. ; ... - Journal of Nuclear Materials

A new interatomic potential for Fe–He interactions has been developed by fitting to the results obtained from ab initio calculations. Based on the electronic hybridization between Fe d-electrons and He s-electrons, an s-band model, along with a repulsive pair potential, has been developed to describe the Fe–He interaction. The atomic configurations and formation energies of single He defects and small interstitial He clusters are utilized in the fitting process. The binding properties and relative stabilities of the He–vacancy and interstitial He clusters are studied. The present Fe–He potential is also applied to study the emission of self-interstitial atoms from smallmore »« less
https://doi.org/10.1016/j.jnucmat.2011.06.008
Implementation of a Fe-He Three-body Interatomic Potential

Journal Article Stoller, Roger E ; Golubov, Stanislav I ; Kamenski, Paul J ; ... - Philosophical Magazine

The implementation of a recently-developed interatomic potential describing the interactions of helium in bcc iron is described. This He-Fe potential was based on an empirical fit to the results of ab initio calculations of both the formation and relaxation energies of small helium defect structures in iron. The fitting database included substitutional and interstitial helium, as well as small helium and helium-vacancy clusters. In contrast to previous He-Fe pair potentials, fitting the ab initio forces and energies required the use of a three-body interaction term. The implementation of this potential for atomistic simulations using molecular dynamics presented certain challenges whichmore »« less
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Strengthening of tungsten by coherent rhenium precipitates formed during low fluence irradiation

Journal Article Osetsky, Yuri N. - Tungsten

Experimental data show that the accumulation of rhenium and osmium from transmutation reactions severely affect the microstructural evolution and property degradation of tungsten-based materials under neutron irradiation. Theory and modeling have confirmed that Re atom transport in W is by irradiation-produced migrating self-interstitial atoms. With this diffusion mode in operation, a specific microstructure evolution is realized when at relatively low neutron fluence the Re-rich precipitates are formed, while the void and interstitial loop population development is suppressed, affecting the mechanical properties. Here, this research shows the effect of small coherent Re-rich precipitates on the dislocation glide under stress, investigated usingmore »« less
https://doi.org/10.1007/s42864-021-00088-4

Full Text Available
Development of an interatomic potential for the W–Ta system

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A physics-inspired, data-driven interatomic potential framework for multi-element system is presented. This potential is based on the generalization of the embedded atom method potential and systematically incorporates two-, three- and many-body effects. Different atomic environments are described by atom-centered Gaussian basis sets which provides sufficient flexibility to capture diverse atomic environments and allows for easy optimization of the free parameters. An interatomic potential model for the tungsten–tantalum (W–Ta) system is developed using this framework by training on data from ab initio density functional theory (DFT) calculations. The potential is thoroughly tested at various compositions by comparing bulk and defect propertiesmore »« less
https://doi.org/10.1016/j.commatsci.2023.112486

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Title: A tungsten-rhenium interatomic potential for point defect studies

Abstract

Citation Formats

Figures / Tables:

Embedded atom method potentials for Ce-Ni binary alloy journal, July 2018

Effects of Transmutation Elements on Neutron Irradiation Hardening of Tungsten journal, January 2007

Generalized Gradient Approximation Made Simple journal, October 1996

Simulating irradiation hardening in tungsten under fast neutron irradiation including Re production by transmutation journal, February 2018

Simulation of cascades in tungsten–helium journal, September 2010

Stability and mobility of rhenium and osmium in tungsten: first principles study journal, September 2014

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics journal, March 2018

Screw dislocation mobility in BCC Metals: a refined potential description for α-Fe journal, August 2011

First-principles calculations of transition metal–solute interactions with point defects in tungsten journal, March 2014

Classical interaction potentials for diverse materials from ab initio data: a review of potfit journal, September 2015

Modelling radiation effects using the ab-initio based tungsten and vanadium potentials journal, September 2009

New interatomic potentials of W, Re and W-Re alloy for radiation defects journal, April 2018

Density-functional exchange-energy approximation with correct asymptotic behavior journal, September 1988

Self-interstitial atom defects in bcc transition metals: Group-specific trends journal, January 2006

Transmutation and Phase Stability of Tungsten Armor in Fusion Power Plants journal, July 2006

A first-principles investigation of interstitial defects in dilute tungsten alloys journal, December 2015

Calculations of single-crystal elastic constants made simple journal, March 2010

Elastic Constants of Rhenium Single Crystals in the Temperature Range 4.2°–298°K journal, April 1965

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Optimization of interatomic potential for Si/SiO2 system based on force matching journal, November 2002

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Potfit: effective potentials from ab initio data journal, March 2007

Revealing the Mechanism of Sodium Diffusion in Na x FePO 4 Using an Improved Force Field journal, March 2018

Hydrogen interaction with point defects in tungsten journal, September 2010

A simple empirical N -body potential for transition metals journal, July 1984

Bond-order potential for point and extended defect simulations in tungsten journal, February 2010

Quantum effect on thermally activated glide of dislocations journal, August 2012

Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations journal, July 2015

Atomistic simulation of Si-Au melt crystallization with novel interatomic potential journal, February 2018

Spatial heterogeneity of tungsten transmutation in a fusion device journal, March 2017

Cascade morphology transition in bcc metals journal, May 2015

An atomistic model of MgSiO3 perovskite and post-perovskite phases journal, January 2017

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

Neutron irradiation effects on the microstructural development of tungsten and tungsten alloys journal, April 2016

Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys journal, November 2017

Cascade fragmentation: deviation from power law in primary radiation damage journal, February 2017

Defect evolution in single crystalline tungsten following low temperature and low dose neutron irradiation journal, March 2016

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

Effect of Rhenium on the Dislocation Core Structure in Tungsten journal, May 2010

Force-based many-body interatomic potential for ZrC journal, June 2003

European DEMO design strategy and consequences for materials journal, June 2017

Recent progress in research on tungsten materials for nuclear fusion applications in Europe journal, January 2013

Recent US activities on advanced He-cooled W-alloy divertor concepts for fusion power plants journal, January 2011

Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metals journal, August 2007

Effect of pressure and temperature on the lattice parameters of rhenium journal, June 1970

Beyond the local-density approximation in calculations of ground-state electronic properties journal, August 1983

Neutron irradiation effects on tungsten materials journal, October 2014

Migration of rhenium and osmium interstitials in tungsten journal, December 2015

Ab initio study of interstitial cluster interaction with Re, Os, and Ta in W journal, February 2017

Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties journal, February 2018

Irradiation hardening of pure tungsten exposed to neutron irradiation journal, November 2016

Ab initio investigation of radiation defects in tungsten: Structure of self-interstitials and specificity of di-vacancies compared to other bcc transition metals journal, June 2012

Molecular dynamics simulation of radiation damage in bcc tungsten journal, April 2009

Special points for Brillouin-zone integrations journal, June 1976

Recent progress in R&D on tungsten alloys for divertor structural and plasma facing materials journal, November 2013

Interatomic potential to study plastic deformation in tungsten-rhenium alloys journal, April 2017

Development of advanced high heat flux and plasma-facing materials journal, June 2017

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

Interatomic Potentials from First-Principles Calculations: The Force-Matching Method journal, June 1994

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions journal, December 2016

Neutron-induced transmutation effects in W and W-alloys in a fusion environment journal, March 2011

Development of Xe and Kr empirical potentials for CeO 2 , ThO 2 , UO 2 and PuO 2 , combining DFT with high temperature MD journal, August 2016

Interatomic potentials for modelling radiation defects and dislocations in tungsten journal, September 2013

Many-body central force potentials for tungsten journal, June 2014

Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model journal, August 2010

A modified W–W interatomic potential based on ab initio calculations journal, December 2013

Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals journal, April 1983

First principles study of foreign interstitial atom (carbon, nitrogen) interactions with intrinsic defects in tungsten journal, November 2012

Mechanism of nucleation and incipient growth of Re clusters in irradiated W-Re alloys from kinetic Monte Carlo simulations journal, September 2017

First principles calculations of the σ and χ phases in the Mo–Re and W–Re systems journal, December 2009

Computer simulation of displacement cascades in tungsten with modified F–S type potential journal, October 2013

Object kinetic Monte Carlo model for neutron and ion irradiation in tungsten: Impact of transmutation and carbon impurities journal, March 2018

Non-equilibrium properties of interatomic potentials in cascade simulations in tungsten journal, March 2016

The role of interstitial binding in radiation induced segregation in W-Re alloys journal, July 2016

Suppression of radiation-induced point defects by rhenium and osmium interstitials in tungsten journal, November 2016

Embedded atom method potentials for Ce-Ni binary alloy
journal, July 2018

Effects of Transmutation Elements on Neutron Irradiation Hardening of Tungsten
journal, January 2007

Generalized Gradient Approximation Made Simple
journal, October 1996

Simulating irradiation hardening in tungsten under fast neutron irradiation including Re production by transmutation
journal, February 2018

Simulation of cascades in tungsten–helium
journal, September 2010

Stability and mobility of rhenium and osmium in tungsten: first principles study
journal, September 2014

Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics
journal, March 2018

Screw dislocation mobility in BCC Metals: a refined potential description for α-Fe
journal, August 2011

First-principles calculations of transition metal–solute interactions with point defects in tungsten
journal, March 2014

Classical interaction potentials for diverse materials from ab initio data: a review of potfit
journal, September 2015

Modelling radiation effects using the ab-initio based tungsten and vanadium potentials
journal, September 2009

New interatomic potentials of W, Re and W-Re alloy for radiation defects
journal, April 2018

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

Self-interstitial atom defects in bcc transition metals: Group-specific trends
journal, January 2006

Transmutation and Phase Stability of Tungsten Armor in Fusion Power Plants
journal, July 2006

A first-principles investigation of interstitial defects in dilute tungsten alloys
journal, December 2015

Calculations of single-crystal elastic constants made simple
journal, March 2010

Elastic Constants of Rhenium Single Crystals in the Temperature Range 4.2°–298°K
journal, April 1965

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Optimization of interatomic potential for Si/SiO2 system based on force matching
journal, November 2002

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Potfit: effective potentials from ab initio data
journal, March 2007

Revealing the Mechanism of Sodium Diffusion in Na _x FePO ₄ Using an Improved Force Field
journal, March 2018

Hydrogen interaction with point defects in tungsten
journal, September 2010

A simple empirical N -body potential for transition metals
journal, July 1984

Bond-order potential for point and extended defect simulations in tungsten
journal, February 2010

Quantum effect on thermally activated glide of dislocations
journal, August 2012

Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations
journal, July 2015

Atomistic simulation of Si-Au melt crystallization with novel interatomic potential
journal, February 2018

Spatial heterogeneity of tungsten transmutation in a fusion device
journal, March 2017

Cascade morphology transition in bcc metals
journal, May 2015

An atomistic model of MgSiO3 perovskite and post-perovskite phases
journal, January 2017

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

Neutron irradiation effects on the microstructural development of tungsten and tungsten alloys
journal, April 2016

Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys
journal, November 2017

Cascade fragmentation: deviation from power law in primary radiation damage
journal, February 2017

Defect evolution in single crystalline tungsten following low temperature and low dose neutron irradiation
journal, March 2016

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

Effect of Rhenium on the Dislocation Core Structure in Tungsten
journal, May 2010

Force-based many-body interatomic potential for ZrC
journal, June 2003

European DEMO design strategy and consequences for materials
journal, June 2017

Recent progress in research on tungsten materials for nuclear fusion applications in Europe
journal, January 2013

Recent US activities on advanced He-cooled W-alloy divertor concepts for fusion power plants
journal, January 2011

Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metals
journal, August 2007

Effect of pressure and temperature on the lattice parameters of rhenium
journal, June 1970

Beyond the local-density approximation in calculations of ground-state electronic properties
journal, August 1983

Neutron irradiation effects on tungsten materials
journal, October 2014

Migration of rhenium and osmium interstitials in tungsten
journal, December 2015

Ab initio study of interstitial cluster interaction with Re, Os, and Ta in W
journal, February 2017

Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties
journal, February 2018

Irradiation hardening of pure tungsten exposed to neutron irradiation
journal, November 2016

Ab initio investigation of radiation defects in tungsten: Structure of self-interstitials and specificity of di-vacancies compared to other bcc transition metals
journal, June 2012

Molecular dynamics simulation of radiation damage in bcc tungsten
journal, April 2009

Special points for Brillouin-zone integrations
journal, June 1976

Recent progress in R&D on tungsten alloys for divertor structural and plasma facing materials
journal, November 2013

Interatomic potential to study plastic deformation in tungsten-rhenium alloys
journal, April 2017

Development of advanced high heat flux and plasma-facing materials
journal, June 2017

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

Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
journal, June 1994

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions
journal, December 2016

Neutron-induced transmutation effects in W and W-alloys in a fusion environment
journal, March 2011

Development of Xe and Kr empirical potentials for CeO ₂ , ThO ₂ , UO ₂ and PuO ₂ , combining DFT with high temperature MD
journal, August 2016

Interatomic potentials for modelling radiation defects and dislocations in tungsten
journal, September 2013

Many-body central force potentials for tungsten
journal, June 2014

Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model
journal, August 2010

A modified W–W interatomic potential based on ab initio calculations
journal, December 2013

Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals
journal, April 1983

First principles study of foreign interstitial atom (carbon, nitrogen) interactions with intrinsic defects in tungsten
journal, November 2012

Mechanism of nucleation and incipient growth of Re clusters in irradiated W-Re alloys from kinetic Monte Carlo simulations
journal, September 2017

First principles calculations of the σ and χ phases in the Mo–Re and W–Re systems
journal, December 2009

Computer simulation of displacement cascades in tungsten with modified F–S type potential
journal, October 2013

Object kinetic Monte Carlo model for neutron and ion irradiation in tungsten: Impact of transmutation and carbon impurities
journal, March 2018

Non-equilibrium properties of interatomic potentials in cascade simulations in tungsten
journal, March 2016

The role of interstitial binding in radiation induced segregation in W-Re alloys
journal, July 2016

Suppression of radiation-induced point defects by rhenium and osmium interstitials in tungsten
journal, November 2016

Transmutation of Mo, Re, W, Hf, and V in various irradiation test facilities and STARFIRE
journal, September 1994

ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon
journal, November 2017

Interplay between Polarizability and Hydrogen Bond Network of Water: Reparametrizing the Flexible Single-Point-Charge Water Model by the Nonlinear Adaptive Force Matching Approach
journal, April 2018

An interatomic potential for simulation of Zr-Nb system
journal, March 2017