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 · Sat Apr 01 00:00:00 EDT 2017 · Journal of Alloys and Compounds

DOI:https://doi.org/10.1016/j.jallcom.2016.12.441· OSTI ID:1478383

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

^[2]

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

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. 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). 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:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

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

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1478383

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

Country of Publication:: United States

Language:: English

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Shockwave generates < 100 > dislocation loops in bcc iron Peng, Qing; Meng, Fanjiang; Yang, Yizhong Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07102-3	journal	November 2018
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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
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 [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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