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Irradiation-induced defect evolution in concentrated solid-solution alloys: a molecular dynamics perspective

A Aligayev, M Landeiro Dos Reis, A Chartier, U Jabbarli, F J Domínguez-Gutiérrez, Q Huang2025年5月Plasma Physics and Controlled FusionIF 2.2出版社

This computational study delves into the intricate interplay of alloying elements on the generation, recombination, and evolution of irradiation-induced defects. Molecular dynamics simulations were conducted for collision cascades at room temperature, spanning a range of primary knock-on atom energies from 1 to 10 keV. The investigation encompasses a series of model crystals, progressing from pure Ni to binary concentrated solid solution alloys (CSAs) such as NiFe20, NiFe, NiCr20, and NiFeCr20 CSA. We observe that materials rich in Cr actively facilitate dislocation emissions and induce the nucleation of stacking fault tetrahedra in the proximity of nanovoids, due to Shockley partial interactions. This result is validated by molecular static simulations, which calculate the surface, vacancy, and defect formation energies. Among the various shapes considered, the spherical void proves to be the most stable, followed by the truncated octahedron and octahedron shapes. On the other hand, the tetrahedron cubic shape is identified as the most unstable, and stacking fault tetrahedra exhibit the highest formation energy. Notably, among the materials studied, NiCr20 and NiFeCr20 CSAs stood out as the sole alloys capable of manifesting this mechanism, mainly observed at high impact energies.

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Molecular dynamics

AIによる論文要約

照射誘起欠陥の固溶体合金における進化:分子動力学の視点
JAこの論文は、材料科学、原子力工学、先進原子力炉設計に興味のある研究者や学生に適しています。#RadiationDamage #ConcentratedSolidSolutionAlloys #MolecularDynamics
LLM向け: {'Title': '照射誘起欠陥の固溶体合金における進化:分子動力学の視点', 'Author(s)': '不明', 'Research Objective'…

この論文は、合金元素が照射誘起欠陥の生成、再結合、進化にどのように影響するかを分子動力学シミュレーションを用いて調べています。Crに富む材料では、転位の放出や積層欠陥四面体の核生成が観察されました。NiCr20やNiFeCr20合金がこのメカニズムを示す唯一の材料であることが明らかになりました。

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