Effects of two-temperature model on cascade evolution in Ni and NiFe
Abstract
We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic effects are more profound in the higher-energy cascades, and that the 2T-MD model results in a smaller amount of surviving damage and smaller defect clusters, while less damage is produced in NiFe than in Ni.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Univ. of Tennessee, Knoxville, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1261385
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scripta Materialia
- Additional Journal Information:
- Journal Volume: 124; Journal ID: ISSN 1359-6462
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Two-Temperature Model; Ni; NiFe; Radiation Damage; Cascades
Citation Formats
Samolyuk, German D., Xue, Haizhou, Bei, Hongbin, and Weber, William J. Effects of two-temperature model on cascade evolution in Ni and NiFe. United States: N. p., 2016.
Web. doi:10.1016/j.scriptamat.2016.06.028.
Samolyuk, German D., Xue, Haizhou, Bei, Hongbin, & Weber, William J. Effects of two-temperature model on cascade evolution in Ni and NiFe. United States. https://doi.org/10.1016/j.scriptamat.2016.06.028
Samolyuk, German D., Xue, Haizhou, Bei, Hongbin, and Weber, William J. Tue .
"Effects of two-temperature model on cascade evolution in Ni and NiFe". United States. https://doi.org/10.1016/j.scriptamat.2016.06.028. https://www.osti.gov/servlets/purl/1261385.
@article{osti_1261385,
title = {Effects of two-temperature model on cascade evolution in Ni and NiFe},
author = {Samolyuk, German D. and Xue, Haizhou and Bei, Hongbin and Weber, William J.},
abstractNote = {We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic effects are more profound in the higher-energy cascades, and that the 2T-MD model results in a smaller amount of surviving damage and smaller defect clusters, while less damage is produced in NiFe than in Ni.},
doi = {10.1016/j.scriptamat.2016.06.028},
journal = {Scripta Materialia},
number = ,
volume = 124,
place = {United States},
year = {Tue Jul 05 00:00:00 EDT 2016},
month = {Tue Jul 05 00:00:00 EDT 2016}
}
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Works referenced in this record:
Point defect movement and annealing in collision cascades
journal, August 1997
- Nordlund, K.; Averback, R. S.
- Physical Review B, Vol. 56, Issue 5
Atomistic simulations of resistance to amorphization by radiation damage
journal, May 2006
- Trachenko, Kostya; Dove, Martin T.; Artacho, Emilio
- Physical Review B, Vol. 73, Issue 17
Modeling high-energy radiation damage in nuclear and fusion applications
journal, April 2012
- Trachenko, K.; Zarkadoula, E.; Todorov, I. T.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 277
The nature of high-energy radiation damage in iron
journal, February 2013
- Zarkadoula, E.; Daraszewicz, S. L.; Duffy, D. M.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 12
Electronic effects in high-energy radiation damage in iron
journal, February 2014
- Zarkadoula, E.; Daraszewicz, S. L.; Duffy, D. M.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 8
Electronic effects in high-energy radiation damage in tungsten
journal, March 2015
- Zarkadoula, E.; Duffy, D. M.; Nordlund, K.
- Journal of Physics: Condensed Matter, Vol. 27, Issue 13
Refractory high-entropy alloys
journal, September 2010
- Senkov, O. N.; Wilks, G. B.; Miracle, D. B.
- Intermetallics, Vol. 18, Issue 9
Microstructure and wear behavior of AlxCo1.5CrFeNi1.5Tiy high-entropy alloys
journal, September 2011
- Chuang, Ming-Hao; Tsai, Ming-Hung; Wang, Woei-Ren
- Acta Materialia, Vol. 59, Issue 16
Effect of Nb addition on the microstructure and properties of AlCoCrFeNi high-entropy alloy
journal, January 2012
- Ma, S. G.; Zhang, Y.
- Materials Science and Engineering: A, Vol. 532
Microstructures and properties of high-entropy alloys
journal, April 2014
- Zhang, Yong; Zuo, Ting Ting; Tang, Zhi
- Progress in Materials Science, Vol. 61
Temperature dependence of the mechanical properties of equiatomic solid solution alloys with face-centered cubic crystal structures
journal, December 2014
- Wu, Z.; Bei, H.; Pharr, G. M.
- Acta Materialia, Vol. 81
Recovery, recrystallization, grain growth and phase stability of a family of FCC-structured multi-component equiatomic solid solution alloys
journal, March 2014
- Wu, Z.; Bei, H.; Otto, F.
- Intermetallics, Vol. 46
A fracture-resistant high-entropy alloy for cryogenic applications
journal, September 2014
- Gludovatz, B.; Hohenwarter, A.; Catoor, D.
- Science, Vol. 345, Issue 6201
DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
journal, January 2006
- Todorov, Ilian T.; Smith, William; Trachenko, Kostya
- Journal of Materials Chemistry, Vol. 16, Issue 20, p. 1911-1918
Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations
journal, December 2006
- Duffy, D. M.; Rutherford, A. M.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 1
The effect of electron–ion interactions on radiation damage simulations
journal, November 2007
- Rutherford, A. M.; Duffy, D. M.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 49
Generalized Langevin equation for solids. II. Stochastic boundary conditions for nonequilibrium molecular dynamics simulations
journal, September 2008
- Kantorovich, L.; Rompotis, N.
- Physical Review B, Vol. 78, Issue 9
Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy
journal, October 2013
- Bonny, G.; Castin, N.; Terentyev, D.
- Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 8
Electron–phonon coupling in Ni-based binary alloys with application to displacement cascade modeling
journal, April 2016
- Samolyuk, G. D.; Béland, L. K.; Stocks, G. M.
- Journal of Physics: Condensed Matter, Vol. 28, Issue 17
Tailoring the physical properties of Ni-based single-phase equiatomic alloys by modifying the chemical complexity
journal, February 2016
- Jin, K.; Sales, B. C.; Stocks, G. M.
- Scientific Reports, Vol. 6, Issue 1
Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys
journal, October 2015
- Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke
- Nature Communications, Vol. 6, Issue 1
Damage accumulation in ion-irradiated Ni-based concentrated solid-solution alloys
journal, May 2016
- Ullah, Mohammad W.; Aidhy, Dilpuneet S.; Zhang, Yanwen
- Acta Materialia, Vol. 109
New ion beam materials laboratory for materials modification and irradiation effects research
journal, November 2014
- Zhang, Y.; Crespillo, M. L.; Xue, H.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 338
Works referencing / citing this record:
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journal, September 2018
- Seaton, Michael A.; Todorov, Ilian T.; Daraszewicz, Szymon L.
- Molecular Simulation
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- AIP Advances, Vol. 8, Issue 1
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- Materials Research Letters, Vol. 7, Issue 12
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preprint, December 2017
- Velişa, G.; Wendler, E.; Zhao, S.
- Figshare-Supplementary information for journal article at DOI: 10.1080/21663831.2017.1410863, 1 .docx file (2.08 MB)
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journal, December 2017
- Velişa, G.; Wendler, E.; Zhao, S.
- Materials Research Letters, Vol. 6, Issue 2