Elastic Properties of Plasma-Exposed Tungsten Predicted by Molecular- Dynamics Simulations

A Weerasinghe and BD Wirth and D Maroudas, ACS APPLIED MATERIALS & INTERFACES, 12, 22287-22297 (2020).

DOI: 10.1021/acsami.0c01381

We report results of systematic molecular-dynamics computations of the elastic properties of single-crystalline tungsten containing structural defects, voids and overpressurized He nano-bubbles, related to plasma exposure of tungsten serving as a plasma-facing component (PFC) in nuclear fusion devices. Our computations reveal that the empty voids are centers of dilatation resulting in the development of tensile stress in the tungsten matrix, whereas He-filled voids (nanobubbles) introduce compressive stress in the plasma-exposed tungsten. We find that the dependence of the elastic moduli of plasma-exposed tungsten, namely, the bulk, Young, and shear modulus, on its void fraction follows a universal exponential scaling relation. We also find that the elastic moduli of plasma-exposed tungsten soften substantially as a function of He content in the tungsten matrix, following an exponential scaling relation; this He-induced exponential softening is in addition to the softening caused in the matrix with increasing temperature. A systematic characterization of the dependence of the elastic moduli on the He bubble size reveals that He bubble growth significantly affects both the bulk modulus and the Poisson ratio of plasma-exposed tungsten, while its effect on the Young and shear moduli of the plasma-exposed material is weak. Our findings contribute directly to the development of a structure-property database that is required for the predictive modeling of the dynamical response of PFCs in nuclear fusion devices.

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