Electronic effects in high-energy radiation damage in tungsten

Zarkadoula, Eva; Duffy, Dorothy M.; Nordlund, K.; Seaton, Michael A.; Todorov, Ilian T.; Weber, William J.; Trachenko, Kostya

doi:10.1088/0953-8984/27/13/135401

Cited by 39 publications

(20 citation statements)

References 36 publications

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“…The ZBL potential [20,21] is used along with the electronic stopping power description of Oen and Robinson [22]. In [23,24], the effect of the model of electronic stopping power changes the defect creation in high energy cascades. But this is out of the scope of the BCA approach and this paper.…”

Section: Computational Methods Of Bca and MD Cascadesmentioning

confidence: 99%

A model of defect cluster creation in fragmented cascades in metals based on morphological analysis

Backer

Domain

Becquart

et al. 2018

J. Phys.: Condens. Matter

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The impacts of ions and neutrons in metals cause cascades of atomic collisions that expand and shrink, leaving microstructure defect debris, i.e. interstitial or vacancy clusters or loops of different sizes. In De Backer et al (2016 Europhys. Lett. 115 26001), we described a method to detect the first morphological transition, i.e. the cascade fragmentation in subcascades, and a model of primary damage combining the binary collision approximation and molecular dynamics (MD). In this paper including W, Fe, Be, Zr and 20 other metals, we demonstrate that the fragmentation energy increases with the atomic number and decreases with the atomic density following a unique power law. Above the fragmentation energy, the cascade morphology can be characterized by the cross pair correlation functions of the multitype point pattern formed by the subcascades. We derive the numbers of pairs of subcascades and observed that they follow broken power laws. The energy where the power law breaks indicates the second morphological transition when cascades are formed by branches decorated by chaplets of small subcascades. The subcascade interaction is introduced in our model of primary damage by adding pairwise terms. Using statistics obtained on hundreds of MD cascades in Fe, we demonstrate that the interaction of subcascades increases the proportion of large clusters in the damage created by high energy cascades. Finally, we predict the primary damage of 500 keV Fe ion in Fe and obtain cluster size distributions when large statistics of MD cascades are not feasible.

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Section: Computational Methods Of Bca and MD Cascadesmentioning

confidence: 99%

A model of defect cluster creation in fragmented cascades in metals based on morphological analysis

Backer

Domain

Becquart

et al. 2018

J. Phys.: Condens. Matter

Self Cite

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“…The importance of energy deposition to electrons in radiation damage has been shown over the years [4][5][6][7][8] in efforts to include the electronic effects in MD simulations. Recent studies [9][10][11][12][13] have employed the electronic energy dissipation fully, in terms of both the electronic stopping and the electron-phonon (e-ph) interactions, by implementing the two-temperature model (2T-MD), as described by Duffy and Rutherford [8,14], in MD simulations of high-energy cascades, which have clearly demonstrated that the electronic excitations can affect the cascade evolution.…”

Section: Introductionmentioning

confidence: 99%

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

Zarkadoula

Samolyuk

Weber

2017

Journal of Alloys and Compounds

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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 electronphonon 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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“…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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Electronic effects in high-energy radiation damage in tungsten

Cited by 39 publications

References 36 publications

A model of defect cluster creation in fragmented cascades in metals based on morphological analysis

A model of defect cluster creation in fragmented cascades in metals based on morphological analysis

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

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

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