Electron phonon coupling in Ni-based binary alloys with application to displacement cascade modeling

Samolyuk, German D.; Stocks, George Malcolm; Stoller, Roger E.

doi:10.1088/0953-8984/28/17/175501

Title: Electron phonon coupling in Ni-based binary alloys with application to displacement cascade modeling

Journal Article · Fri Apr 01 00:00:00 EDT 2016 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/28/17/175501· OSTI ID:1261349

Samolyuk, German D. ^[1]; Stocks, George Malcolm ^[1]; Stoller, Roger E. ^[1]

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

Energy transfer between lattice atoms and electrons is an important channel of energy dissipation during displacement cascade evolution in irradiated materials. On the assumption of small atomic displacements, the intensity of this transfer is controlled by the strength of electron–phonon (el–ph) coupling. The el–ph coupling in concentrated Ni-based alloys was calculated using electronic structure results obtained within the coherent potential approximation. It was found that Ni_0.5Fe_0.5, Ni_0.5Co_0.5 and Ni_0.5Pd_0.5 are ordered ferromagnetically, whereas Ni_0.5Cr_0.5 is nonmagnetic. Since the magnetism in these alloys has a Stoner-type origin, the magnetic ordering is accompanied by a decrease of electronic density of states at the Fermi level, which in turn reduces the el–ph coupling. Thus, the el–ph coupling values for all alloys are approximately 50% smaller in the magnetic state than for the same alloy in a nonmagnetic state. As the temperature increases, the calculated coupling initially increases. After passing the Curie temperature, the coupling decreases. The rate of decrease is controlled by the shape of the density of states above the Fermi level. Introducing a two-temperature model based on these parameters in 10 keV molecular dynamics cascade simulation increases defect production by 10–20% in the alloys under consideration.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1261349

Journal Information:: Journal of Physics. Condensed Matter, Vol. 28, Issue 17; Related Information: EDDE partners with Oak Ridge National Laboratory (lead); Lawrence Livermore National Laboratory; University of Michigan; University of Tennessee; University of Wisconsin; University of Wyoming; Virginia Tech; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 35 works

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