Comparative study regarding the sputtering yield of nanocolumnar tungsten surfaces under 
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 irradiation

Lopez-Cazalilla, Alvaro; Cupak, C.; Fellinger, Martina; Granberg, Fredric; Szabo, Paul Stefan; Mutzke, A.; Nordlund, K.; Aumayr, F.; González-Arrabal, R.

doi:10.1103/physrevmaterials.6.075402

Cited by 6 publications

(1 citation statement)

References 69 publications

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“…However, many of these issues might have originated from the presence of defects, such as voids and gas bubbles accumulated into those that form at the nanoscale. Therefore, some of the proposed solutions are also related to nanopatterned models [51][52][53] (see figure 3(b)) that may mitigate the erosion of the material, for which large-scale calculations and highly accurate interatomic potentials will be needed. At the same time, the calculation of extended defects requires a combination of highly accurate simulations and massive supercells.…”

Section: Computational Materials Modelling At the Nanoscalementioning

confidence: 99%

Ab initio guided atomistic modelling of nanomaterials on exascale high-performance computing platforms

Gutiérrez Moreno

2024

Nano Futures

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The continuous development of increasingly powerful supercomputers makes theory-guided discoveries in materials and molecular sciences more achievable than ever before. On this ground, the incoming arrival of exascale supercomputers (running over 10^18 floating point operations per second) is a key milestone that will tremendously increase the capabilities of high-performance computing (HPC). The deployment of these massive platforms will enable continuous improvements in the accuracy and scalability of ab initio codes for materials simulation. Moreover, the recent progress in advanced experimental synthesis and characterisation methods with atomic precision has led ab initio-based materials modelling and experimental methods to a convergence in terms of system sizes. This makes it possible to mimic full-scale systems in silico almost without the requirement of experimental inputs. This article provides a perspective on how computational materials science will be further empowered by the recent arrival of exascale HPC, going alongside a mini-review on the state-of-the-art of HPC-aided materials research. Possible challenges related to the efficient use of increasingly larger and heterogeneous platforms are commented on, highlighting the importance of the co-design cycle. Also, some illustrative examples of materials for target applications, which could be investigated in detail in the coming years based on a rational nanoscale design in a bottom-up fashion, are summarised.

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Section: Computational Materials Modelling At the Nanoscalementioning

confidence: 99%

Ab initio guided atomistic modelling of nanomaterials on exascale high-performance computing platforms

Gutiérrez Moreno

2024

Nano Futures

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DFT simulations of the self-healing behavior of a W〈110〉/W〈112〉 grain boundary in the presence of coexisting point defects

Suárez-Recio,

Fernández-Pello,

Cerdeira

et al. 2025

Journal of Nuclear Materials

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Absolute doubly differential angular sputtering yields for 20 keV Kr+ on polycrystalline Cu

Bu,

Morrissey,

Bostick

et al. 2024

Journal of Applied Physics

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We have measured the absolute doubly differential angular sputtering yield for 20 keV Kr+ impacting a polycrystalline Cu slab at an incidence angle of θi = 45° relative to the surface normal. Sputtered Cu atoms were captured using collectors mounted on a half dome above the sample, and the sputtering distribution was measured as a function of the sputtering polar, θs, and azimuthal, ϕs, angles. Absolute results of the sputtering yield were determined from the mass gain of each collector, the ion dose, and the solid angle subtended, after irradiation to a total fluence of ∼1 × 1018 ions/cm2. Our approach overcomes shortcomings of commonly used methods that only provide relative yields as a function of θs in the incidence plane (defined by the ion velocity and the surface normal). Our experimental results display an azimuthal variation that increases with increasing θs and is clearly discrepant with simulations using binary collision theory. We attribute the observed azimuthal anisotropy to ion-induced formation of micro- and nano-scale surface features that suppress the sputtering yield through shadowing and redeposition effects, neither of which are accounted for in the simulations. Our experimental results demonstrate the importance of doubly differential angular sputtering studies to probe ion sputtering processes at a fundamental level and to explore the effect of ion-beam-generated surface roughness.

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Comparative study regarding the sputtering yield of nanocolumnar tungsten surfaces under Ar+ irradiation

Cited by 6 publications

References 69 publications

Ab initio guided atomistic modelling of nanomaterials on exascale high-performance computing platforms

Ab initio guided atomistic modelling of nanomaterials on exascale high-performance computing platforms

DFT simulations of the self-healing behavior of a W〈110〉/W〈112〉 grain boundary in the presence of coexisting point defects

Absolute doubly differential angular sputtering yields for 20 keV Kr+ on polycrystalline Cu

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