Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys

Zarkadoula, Eva; Samolyuk, German D.; Weber, William J.

doi:10.1016/j.jallcom.2016.12.441

Cited by 42 publications

(15 citation statements)

References 35 publications

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“…In atomistic modeling of ion irradiation, these energy loss mechanisms can be described with the two temperature (2T-MD) model [1,2], where the atomic and electronic systems are two coupled subsystems and exchange energy via the electron-phonon coupling. MD simulations of single ion events that include the 2T-MD model have shown that the e-ph interactions affect the damage morphology [1][2][3][4][5][6][7][8][9]. The e-ph coupling in Ni ion irradiation of nickel and fcc nickel-based concentrated nickel alloys results in a smaller number of defects, larger number of isolated defects and smaller clusters.…”

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confidence: 99%

Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel

Zarkadoula

Samolyuk

2019

Materials Research Letters

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The role of the electronic system in high energy displacement cascades is explored. The energy exchange between the electronic and the atomic subsystem is described by the electron-phonon coupling. The electronic effects on the damage accumulation due to 100 keV Ni ion cascades in nickel, a prototype system to a large group of nickel-based high entropy alloys, are investigated for overlapping cascades. It is shown that the energy exchange between the two subsystems affects microstructure evolution, resulting in the formation of smaller clusters and more isolated defects. This effect is more significant for the vacancy cluster formation and size distribution. IMPACT STATEMENT The effect of electron-phonon coupling on the damage accumulation due to ion irradiation is investigated for the first time, with results showing significant effects on the vacancy cluster formation.

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confidence: 99%

Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel

Zarkadoula

Samolyuk

2019

Materials Research Letters

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“…Recently, systematic physical property measurements on a variety of SP-CSAs compositions have revealed that NiFeCoCr alloy has the highest electrical resistivity and lowest thermal conductivity among the model crystals chosen in this study [2,5,14,44]. The decrease of thermal conductivity may enhance the recombination of irradiation-induced point defects due to a prolonged thermal spike under irradiation [45,46]. This is consistent with recent results from two-temperature MD (2T-MD) simulations that indicate that energy exchange between the atomic and electronic subsystems clearly affects defect production and evolution [45,46].…”

Section: Discussionmentioning

confidence: 99%

Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys

Velişa

Wendler

Zhao

et al. 2017

Materials Research Letters

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A combined experimental and computational evaluation of damage accumulation in ion-irradiated Ni, NiFe, and NiFeCoCr is presented. A suppressed damage accumulation, at early stages (low-fluence irradiations), is revealed in NiFeCoCr, with a linear dependence as a function of ion fluence, in sharp contrast to Ni and NiFe. This effect, observed at 16 K, is attributed to the complex energy landscape in these alloys that limits defect mobility and therefore enhances defect interaction and recombination. These results, together with previous room-temperature and high-temperature investigations, suggest 'self-healing' as an intrinsic property of complex alloys that is not a thermally activated process. IMPACT STATEMENT A combined experimental and computational evaluation reveals a remarkable delayed damage accumulation due to significant athermal suppression of defect production in ion-irradiated concentrated solid solution alloys at 16 K.

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“…a two-temperature model [51,52]. It should be noted, however, that the present article focuses on differences between cascades in the bulk and cascades in the presence of preexisting microstructure.…”

Section: Simulation Descriptionmentioning

confidence: 92%

Primary damage production in the presence of extended defects and growth of vacancy-type dislocation loops in hcp zirconium

Dai¹,

Long²,

Saidi³

et al. 2019

Phys. Rev. Materials

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Production rates in long-term predictive radiation damage accumulation models are generally considered independent of the material's microstructure for reactor components. In this study, the effect of pre-existing microstructural elements on primary damage production in α-Zr -and vice-versa-is assessed by molecular dynamics (MD) simulations. -type dislocation loops, -component dislocation loops and a tilt grain boundary (GB) were considered. Primary damage production is reduced in the presence of all these microstructural elements, and clustering behavior is dependent on the microstructure. Collision cascades do not cause -type loop growth or shrinkage, but they cause -component loop shrinkage. Cascades in the presence of the GBs produce more vacancies than interstitials. This result, as well as other theoretical, MD and experimental evidence, confirm that vacancy loops will grow in the vacancy supersaturated environment near GBs. Distinct temperature-dependent growth regimes are identified.Also, MD reveals cascade-induced events where -type vacancy loops are absorbed by GBs. Fe segregation at the loops inhibits this cascade-induced absorption.

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Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys

Cited by 42 publications

References 35 publications

Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel

Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel

Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys

Primary damage production in the presence of extended defects and growth of vacancy-type dislocation loops in hcp zirconium

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