A study of helium bubble facetation in bcc iron through molecular dynamics

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia Pub Date : 2025-06-19 DOI:10.1016/j.scriptamat.2025.116823

Zhengyang Ming, Ze Chen, Zhaofan Wang, Qi Xiong, Zhe Liu, Chao Yin, Shifeng Mao, Minyou Ye

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Abstract

Helium (He) bubble facetation is a widely observed phenomenon in neutron or ion irradiation experiments of iron (Fe) and its alloys. However, the underlying mechanism of bubble facetation remains unclear. In this research, molecular dynamics (MD) simulations are performed to study bubble facetation and the effects of temperature as well as bubble pressure (helium-to-vacancy ratio, He/V ratio) on facetation. The results give the dynamic evolution pictures of He bubble facetation at different temperatures. The process of facetation suggests that a spherical-faceted transition temperature of He bubble exists, which is consistent with experimental observations. Further analysis indicates that facets with higher surface energy emerge as intermediate states during facetation. This mechamism may explain why the bubble facetation predominantly occurs at elevated temperature. Additionally, simulation results related to He/V ratio suggest that increased adatom migration barrier induced by bubble pressure would significantly suppress bubble facetation.

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用分子动力学研究bcc铁中氦泡的分形

氦（He）泡蚀是在铁（Fe）及其合金的中子或离子辐照实验中广泛观察到的现象。然而，泡面形成的潜在机制仍不清楚。在本研究中，通过分子动力学（MD）模拟来研究气泡的分形，以及温度和气泡压力（氦空位比，He/V比）对分形的影响。结果给出了不同温度下He泡蚀的动态演化图。分形过程表明氦泡存在球面转变温度，这与实验观察结果一致。进一步分析表明，表面能较高的面在分形过程中以中间态出现。这一机制可以解释为什么气泡分形主要发生在高温下。此外，与He/V比相关的模拟结果表明，气泡压力引起的吸附原子迁移屏障的增加将显著抑制气泡的分形。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Scripta Materialia 工程技术-材料科学：综合

CiteScore

11.40

自引率

5.00%

发文量

581

审稿时长

34 days

期刊介绍： Scripta Materialia is a LETTERS journal of Acta Materialia, providing a forum for the rapid publication of short communications on the relationship between the structure and the properties of inorganic materials. The emphasis is on originality rather than incremental research. Short reports on the development of materials with novel or substantially improved properties are also welcomed. Emphasis is on either the functional or mechanical behavior of metals, ceramics and semiconductors at all length scales.