Development of an angular-dependent potential for radiation damage study in Fe-Si solutions
Source abstract
Abstract
Abstract The low-alloyed steels are widely-used structural materials in radiation environments and among their various alloying elements the non-metallic element Si is usually essential. However, due to the different bonding features, it is difficult to describe the atomistic behaviors of Fe-Si with interatomic potentials. The current study presents an angular-dependent interatomic potential of Fe-Si, which can well describe the physical properties including lattice constants and mixing enthalpy of Fe-Si solid solutions. Specifically, the potential satisfactorily describes the formation energies of radiation defects in Fe-Si alloy. Applying this potential, molecular dynamics simulations are employed to investigate the radiation damage in Fe-Si solid solutions. It turns out that the addition of Si does not significantly affect the Frenkel pairs produced by collision cascades. However, Si appears to increase the fraction of mono-vacancy in Fe-Si steels.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Fusion materials and technologies · Nuclear Materials and Properties · Microstructure and mechanical properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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