The behavior of Helium in (Ti1-Zr )3SiC2 by first-principles study
Source abstract
Abstract
The properties of (Ti 1- xZr x) 3SiC 2 ( x = 0, 0.04, 0.06, 0.09, 0.13, and 0.17) and the behavior of helium within (Ti 1- xZr x) 3SiC 2 were investigated through first-principles calculations. It was found that the (Ti 1- xZr x) 3SiC 2 ceramics are all thermodynamically stable, while their thermal stability decreases as the Zr content increases. Additionally, the substitution of Zr for Ti results in a lattice expansion of the system. It was observed that helium tends to occupy the interstitial sites near the Si layer in (Ti 1- xZr x) 3SiC 2. As the concentration of Zr increases, the interaction between helium and surrounding atoms weakens, leading to a higher solubility of helium in (Ti 1- xZr x) 3SiC 2. Furthermore, with increasing Zr concentration, the diffusion energy barrier for interstitial helium gradually increases. This likely results in greater difficulty for helium migration, thus enhancing the stability of this material. Therefore, it is concluded that substituting Zr for Ti is one of the beneficial ways to enhance the radiation resistance of Ti 3SiC 2.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: MXene and MAX Phase Materials · Inorganic Chemistry and Materials · Advanced materials and composites
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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