Electronic effects in high-energy radiation damage in iron

Zarkadoula, Eva; Daraszewicz, Szymon L.; Duffy, Dorothy M.; Seaton, Michael A.; Todorov, Ilian T.; Nordlund, K.; Dove, Martin T.; Trachenko, Kostya

doi:10.1088/0953-8984/26/8/085401

Cited by 54 publications

(42 citation statements)

References 50 publications

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“…For all simulations the atomic temperature is higher than the electronic temperature, meaning that the electronic system acts as a heat sink. This is in agreement with 2T-MD cascades in iron 13,15 . The heat transfer relaxation time, as read from these plots, is about 11 ps.…”

Section: A Electron-phonon Coupling Effectsupporting

confidence: 90%

Electronic effects in high-energy radiation damage in tungsten

Zarkadoula

Duffy

Nordlund

et al. 2015

J. Phys.: Condens. Matter

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Although the effects of the electronic excitations during high-energy radiation damage processes are not currently understood, it is shown that their role in the interaction of radiation with matter is important. We perform molecular dynamics simulations of high-energy collision cascades in bcc-tungsten using the coupled two-temperature molecular dynamics (2T-MD) model that incorporates both the effects of electronic stopping and electron-phonon interaction. We compare the combination of these effects on the induced damage with only the effect of electronic stopping, and conclude in several novel insights. In the 2T-MD model, the electron-phonon coupling results in less damage production in the molten region and in faster relaxation of the damage at short times. These two effects lead to a significantly smaller amount of the final damage at longer times.

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Section: A Electron-phonon Coupling Effectsupporting

confidence: 90%

Electronic effects in high-energy radiation damage in tungsten

Zarkadoula

Duffy

Nordlund

et al. 2015

J. Phys.: Condens. Matter

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“…Each simulation of the ion-solid collision consists of a well-defined trajectory of the projectile in the FCC metallic bulk sample with experimental density. The calculations were done using the code Qbox [42] with timedependent modifications [32] [43]. The KS orbitals are expanded in a supercell plane-wave basis.…”

Section: Methodsmentioning

confidence: 99%

Electronic band structure effects in the stopping of protons in copper

2016

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We present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities v = 0.02 − 10 a.u. where we take into account non-linear effects. Timedependent density functional theory coupled with molecular dynamics is used to study electronic excitations produced by energetic protons. A plane-wave pseudopotential scheme is employed to solve the time-dependent Kohn-Sham equations for a moving ion in a periodic crystal. The electronic excitations and the band structure determine the stopping power of the material and alter the interatomic forces for both channeling and off-channeling trajectories. Our off-channeling results are in quantitative agreement with experiments, and at low velocity they unveil a crossover region of superlinear velocity dependence (with a power of ∼ 1.5) in the velocity range v = 0.07 − 0.3 a.u., which we associate to the copper crystalline electronic band structure. The results are rationalized by simple band models connecting two separate regimes. We find that the limit of electronic stopping v → 0 is not as simple as phenomenological models suggest and it plagued by band-structure effects.

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“…Moreover, hot electrons have become important for many other communities, such as solid-state physics with laser excitations [69,70], high-pressure physics [71], and hot-electron chemistry [72,73]. Further, WDM is predicted to materialize on the pathway towards inertial confinement fusion [67,74,75] and is important for the study of radiation damage cascades in the walls of fission and fusion reactors [76]. Therefore, WDM has emerged as one of the most active frontiers in plasma physics and materials science.…”

Section: Introductionmentioning

confidence: 99%

The static local field correction of the warm dense electron gas: An ab initio path integral Monte Carlo study and machine learning representation

Dornheim

Vorberger

Groth

et al. 2019

The Journal of Chemical Physics

102

206

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The study of matter at extreme densities and temperatures as they occur in astrophysical objects and state-of-the art experiments with high-intensity lasers is of high current interest for many applications. While no overarching theory for this regime exists, accurate data for the density response of correlated electrons to an external perturbation are of paramount importance. In this context, the key quantity is given by the local field correction (LFC), which provides a wave-vector resolved description of exchange-correlation effects. In this work, we present extensive new path integral Monte Carlo (PIMC) results for the static LFC of the uniform electron gas, which are subsequently used to train a fully connected deep neural network. This allows us to present a continuous representation of the LFC with respect to wave-vector, density, and temperature covering the entire warm dense matter regime. Both the PIMC data and neural-net results are available online. Moreover, we expect the presented combination of ab initio calculations with machinelearning methods to be a promising strategy for many applications.

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Electronic effects in high-energy radiation damage in iron

Cited by 54 publications

References 50 publications

Electronic effects in high-energy radiation damage in tungsten

Electronic effects in high-energy radiation damage in tungsten

Electronic band structure effects in the stopping of protons in copper

The static local field correction of the warm dense electron gas: An ab initio path integral Monte Carlo study and machine learning representation

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