Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys

Zarkadoula, Eva; Samolyuk, German; Weber, William J.

doi:10.1016/j.jallcom.2016.12.441

Title: Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys

Abstract

In high-energy irradiation events, energy from the fast moving ion is transferred to the system via nuclear and electronic energy loss mechanisms. The nuclear energy loss results in the creation of point defects and clusters, while the energy transferred to the electrons results in the creation of high electronic temperatures, which can affect the damage evolution. In this paper, we perform molecular dynamics simulations of 30 keV and 50 keV Ni ion cascades in nickel-based alloys without and with the electronic effects taken into account. We compare the results of classical molecular dynamics (MD) simulations, where the electronic effects are ignored, with results from simulations that include the electronic stopping only, as well as simulations where both the electronic stopping and the electron-phonon coupling are incorporated, as described by the two temperature model (2T-MD). Finally, our results indicate that the 2T-MD leads to a smaller amount of damage, more isolated defects and smaller defect clusters.

Authors:

^[1]; Samolyuk, German ^[1];

^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science & Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Publication Date:: Tue Jan 03 00:00:00 EST 2017

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Org.:: Univ. of Tennessee, Knoxville, TN (United States)

OSTI Identifier:: 1339401

Alternate Identifier(s):: OSTI ID: 1416759

Grant/Contract Number:: AC02-05CH11231; DEAC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Alloys and Compounds

Additional Journal Information:: Journal Volume: 700; Journal ID: ISSN 0925-8388

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Molecular dynamics; Two-temperature model; Electronic effects; Nickel-based alloys; Cascades

Citation Formats


                    Zarkadoula, Eva, Samolyuk, German, and Weber, William J. Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys.  United States: N. p., 2017. 
Web.  doi:10.1016/j.jallcom.2016.12.441.

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                    Zarkadoula, Eva, Samolyuk, German, & Weber, William J. Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys.  United States.  https://doi.org/10.1016/j.jallcom.2016.12.441

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                    Zarkadoula, Eva, Samolyuk, German, and Weber, William J. Tue .  
"Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys".  United States.  https://doi.org/10.1016/j.jallcom.2016.12.441.  https://www.osti.gov/servlets/purl/1339401.

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@article{osti_1339401,

  title        = {Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys},

  author       = {Zarkadoula, Eva and Samolyuk, German and Weber, William J.},

  abstractNote = {In high-energy irradiation events, energy from the fast moving ion is transferred to the system via nuclear and electronic energy loss mechanisms. The nuclear energy loss results in the creation of point defects and clusters, while the energy transferred to the electrons results in the creation of high electronic temperatures, which can affect the damage evolution. In this paper, we perform molecular dynamics simulations of 30 keV and 50 keV Ni ion cascades in nickel-based alloys without and with the electronic effects taken into account. We compare the results of classical molecular dynamics (MD) simulations, where the electronic effects are ignored, with results from simulations that include the electronic stopping only, as well as simulations where both the electronic stopping and the electron-phonon coupling are incorporated, as described by the two temperature model (2T-MD). Finally, our results indicate that the 2T-MD leads to a smaller amount of damage, more isolated defects and smaller defect clusters.},

  doi          = {10.1016/j.jallcom.2016.12.441},

  journal      = {Journal of Alloys and Compounds},

  number       = ,

  volume       = 700,

  place        = {United States},

  year         = {Tue Jan 03 00:00:00 EST 2017},

  month        = {Tue Jan 03 00:00:00 EST 2017}

}

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https://doi.org/10.1016/j.jallcom.2016.12.441

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Cited by: 25 works

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FIG. 1: The total and partial electronic density of states calculated in NiFeCr alloy. The Fermi energy corresponds to zero energy.

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Works referencing / citing this record:

Domain decomposition of the two-temperature model in dl_poly_ 4
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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

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Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys

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Similar Records

Title: Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys

Abstract

Citation Formats

Figures / Tables:

Point defect movement and annealing in collision cascades journal, August 1997

Atomistic simulations of resistance to amorphization by radiation damage journal, May 2006

Combined atomistic-continuum modeling of short-pulse laser melting and disintegration of metal films journal, August 2003

Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations journal, December 2006

Modeling high-energy radiation damage in nuclear and fusion applications journal, April 2012

The nature of high-energy radiation damage in iron journal, February 2013

Electronic effects in high-energy radiation damage in iron journal, February 2014

Electronic effects in high-energy radiation damage in tungsten journal, March 2015

Effects of two-temperature model on cascade evolution in Ni and NiFe journal, November 2016

The effect of electron–ion interactions on radiation damage simulations journal, November 2007

Refractory high-entropy alloys journal, September 2010

Microstructure and wear behavior of AlxCo1.5CrFeNi1.5Tiy high-entropy alloys journal, September 2011

Effect of Nb addition on the microstructure and properties of AlCoCrFeNi high-entropy alloy journal, January 2012

Microstructures and properties of high-entropy alloys journal, April 2014

Temperature dependence of the mechanical properties of equiatomic solid solution alloys with face-centered cubic crystal structures journal, December 2014

Recovery, recrystallization, grain growth and phase stability of a family of FCC-structured multi-component equiatomic solid solution alloys journal, March 2014

A fracture-resistant high-entropy alloy for cryogenic applications journal, September 2014

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism journal, January 2006

Energy Dissipation by Ions in the kev Region journal, October 1961

Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy journal, October 2013

Electron-Phonon Interactions, d Resonances, and Superconductivity in Transition Metals journal, March 1972

Electron–phonon coupling in Ni-based binary alloys with application to displacement cascade modeling journal, April 2016

Adequacy of damped dynamics to represent the electron-phonon interaction in solids journal, October 2015

Density-Functional Theory for Time-Dependent Systems journal, March 1984

Thermal conductivity of ten selected binary alloy systems journal, July 1978

Resistivity saturation in substitutionally disordered γ- Fe 80 − x Ni x Cr 20 (14⩽ x ⩽30) alloys journal, May 1996

Electron-phonon coupling and electron heat capacity of metals under conditions of strong electron-phonon nonequilibrium journal, February 2008

Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments journal, October 2015

Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys journal, February 2016

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

Domain decomposition of the two-temperature model in dl_poly_ 4 journal, September 2018

Effects of electronic excitation in 150 keV Ni ion irradiation of metallic systems journal, January 2018

Shockwave generates < 100 > dislocation loops in bcc iron journal, November 2018

Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel journal, August 2019

Approach to local thermodynamic equilibrium and the evolution to a glassy core following neutron/ion radiation impact journal, August 2018

Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys [Supplementary Data] preprint, December 2017

Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys journal, December 2017

Point defect movement and annealing in collision cascades
journal, August 1997

Atomistic simulations of resistance to amorphization by radiation damage
journal, May 2006

Combined atomistic-continuum modeling of short-pulse laser melting and disintegration of metal films
journal, August 2003

Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations
journal, December 2006

Modeling high-energy radiation damage in nuclear and fusion applications
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The nature of high-energy radiation damage in iron
journal, February 2013

Electronic effects in high-energy radiation damage in iron
journal, February 2014

Electronic effects in high-energy radiation damage in tungsten
journal, March 2015

Effects of two-temperature model on cascade evolution in Ni and NiFe
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The effect of electron–ion interactions on radiation damage simulations
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Refractory high-entropy alloys
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Microstructure and wear behavior of AlxCo1.5CrFeNi1.5Tiy high-entropy alloys
journal, September 2011

Effect of Nb addition on the microstructure and properties of AlCoCrFeNi high-entropy alloy
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Microstructures and properties of high-entropy alloys
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Temperature dependence of the mechanical properties of equiatomic solid solution alloys with face-centered cubic crystal structures
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Recovery, recrystallization, grain growth and phase stability of a family of FCC-structured multi-component equiatomic solid solution alloys
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A fracture-resistant high-entropy alloy for cryogenic applications
journal, September 2014

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
journal, January 2006

Energy Dissipation by Ions in the kev Region
journal, October 1961

Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy
journal, October 2013

Electron-Phonon Interactions, $d$ Resonances, and Superconductivity in Transition Metals
journal, March 1972

Electron–phonon coupling in Ni-based binary alloys with application to displacement cascade modeling
journal, April 2016

Adequacy of damped dynamics to represent the electron-phonon interaction in solids
journal, October 2015

Density-Functional Theory for Time-Dependent Systems
journal, March 1984

Thermal conductivity of ten selected binary alloy systems
journal, July 1978

Resistivity saturation in substitutionally disordered γ- ${Fe}_{80 - x}$ ${Ni}_{x}$ ${Cr}_{20}$ (14⩽ x ⩽30) alloys
journal, May 1996

Electron-phonon coupling and electron heat capacity of metals under conditions of strong electron-phonon nonequilibrium
journal, February 2008

Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments
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Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys
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Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

Domain decomposition of the two-temperature model in dl_poly_ 4
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Effects of electronic excitation in 150 keV Ni ion irradiation of metallic systems
journal, January 2018

Shockwave generates < 100 > dislocation loops in bcc iron
journal, November 2018

Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel
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Approach to local thermodynamic equilibrium and the evolution to a glassy core following neutron/ion radiation impact
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Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys [Supplementary Data]
preprint, December 2017

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