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

Journal Article · Tue Jan 03 04:00:00 UTC 2017 · Journal of Alloys and Compounds

DOI: https://doi.org/10.1016/j.jallcom.2016.12.441 · OSTI ID:1339401

^[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

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.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

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

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1339401

Journal Information:: Journal of Alloys and Compounds, Journal Name: Journal of Alloys and Compounds Vol. 700; ISSN 0925-8388

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Effects of electronic excitation in 150 keV Ni ion irradiation of metallic systems Zarkadoula, Eva; Samolyuk, German; Weber, William J. AIP Advances, Vol. 8, Issue 1 https://doi.org/10.1063/1.5016536	journal	January 2018
Domain decomposition of the two-temperature model in dl_poly_ 4 Seaton, Michael A.; Todorov, Ilian T.; Daraszewicz, Szymon L. Molecular Simulation https://doi.org/10.1080/08927022.2018.1511902	journal	September 2018
Approach to local thermodynamic equilibrium and the evolution to a glassy core following neutron/ion radiation impact Mei, Xiaojun; Mohamed, Walid; Eapen, Jacob Philosophical Magazine, Vol. 98, Issue 29 https://doi.org/10.1080/14786435.2018.1502482	journal	August 2018
Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys Velişa, G.; Wendler, E.; Zhao, S. Materials Research Letters, Vol. 6, Issue 2 https://doi.org/10.1080/21663831.2017.1410863	journal	December 2017
Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel Zarkadoula, Eva; Samolyuk, German; Weber, William J. Materials Research Letters, Vol. 7, Issue 12 https://doi.org/10.1080/21663831.2019.1659435	journal	August 2019
Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys Velişa, G.; Wendler, E.; Zhao, S. Taylor & Francis https://doi.org/10.6084/m9.figshare.5711458	text	January 2017
Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys [Supplementary Data] 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) https://doi.org/10.6084/m9.figshare.5711458.v1	preprint	December 2017

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