Electron-phonon coupling induced defect recovery and strain relaxation in Ni and equiatomic NiFe alloy

Ullah, Mohammad W.; Sellami, Neila; Leino, Aleksi; Bei, Hongbin; Zhang, Yanwen; Weber, William J.

doi:10.1016/j.commatsci.2019.109394

Electron-phonon coupling induced defect recovery and strain relaxation in Ni and equiatomic NiFe alloy

Journal Article · Wed Nov 13 00:00:00 EST 2019 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2019.109394· OSTI ID:1649246

^[1]; ^[1]; Leino, Aleksi ^[1]; ^[1]; ^[1]; ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

In this work, we study the effects of local heating due to electron-phonon coupling in cumulative 10 MeV Ni ion irradiation on pre-damaged pure Ni and equiatomic NiFe alloy. In particular, we estimate the defect recovery in NiFe compared to pure Ni due to the chemical disorder. Furthermore, the simulations are done using the two-temperature molecular dynamics approach that includes the electronic stopping and electron-phonon interactions. A total of 50% of the damage that consists of isolated point defects and small defect clusters is recovered in NiFe, whereas no noticeable recovery is observed in elemental Ni. We have also demonstrated strain relaxation associated with defect recombination based on the results from both simulation and X-ray diffraction measurements in NiFe. The damage recovery primarily depends on pre-existing damage level, defect configuration, ion energy (stopping powers) and electron-phonon coupling parameter of the materials of interest.

View Accepted Manuscript (DOE)

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

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1649246

Alternate ID(s):: OSTI ID: 1581654

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Journal Issue: C Vol. 173; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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