考虑电子效应的高能辐射损伤晶体钛分子动力学模拟

IF 1.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Xipeng Li, Yuming Qi, Tengwu He, Min Zhao, Miaolin Feng
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引用次数: 0

摘要

钛及其合金因其卓越的比强度而被广泛用作极端条件下的结构材料。然而,对其高能辐射损伤的全面研究仍然有限。考虑到电子效应,我们进行了分子动力学模拟,以探索 hcp-钛(hcp-Ti)中的高能辐射损伤,重点是能量范围为 1 至 40 千伏的原初撞击原子(PKAs)诱发的位移级联。本研究调查了碰撞级联导致的点缺陷的产生和演变,特别是研究了 PKA 能量的影响。此外,还对这些事件产生的聚类缺陷的分布和形态进行了定量研究和定性可视化。结果表明,存活缺陷与 PKA 能量有很大关系,突出了级联形态发生变化的临界范围。此外,研究还表明 PKA 能量对缺陷簇的形成和生长有显著影响,在 PKA 能量较高时,间隙和空位的簇分数和尺寸都会增加,尽管它们的形成和聚集行为有不同的倾向。形态学分析强调了子级联的作用,并进一步揭示了高能辐射损伤背后的缺陷演化机制。我们在广泛的 PKA 能量范围内进行的广泛研究为了解 hcp-Ti 的高能辐射损伤提供了重要见解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects
Titanium and its alloys are widely used as structural materials under extreme conditions due to their exceptional specific strength. However, comprehensive studies on their high-energy radiation damage remain limited. Considering electronic effects, molecular dynamics simulations were performed to explore high-energy radiation damage in hcp-titanium (hcp-Ti), focusing on displacement cascades induced by primary knock-on atoms (PKAs) with energies ranging from 1 to 40 keV. This study investigates the generation and evolution of point defects resulting from collisional cascades, particularly examining the influence of PKA energy. Additionally, the distribution and morphology of clustering defects from these events were quantitatively investigated and qualitatively visualized. The results show a significant dependence of surviving defects on PKA energies, highlighting a critical range that exhibits a shift in cascade morphology. Furthermore, it is demonstrated that PKA energy significantly influences the formation and growth of defect clusters, with both interstitials and vacancies showing increased cluster fraction and sizes at higher PKA energies, albeit with different tendencies in their formation and aggregation behaviors. Morphological analysis emphasizes the role of subcascades and provides further insights into the mechanisms of defect evolution behind high-energy radiation damage. Our extensive study across a broad range of PKA energies provides essential insights into the understanding of high-energy radiation damage in hcp-Ti.
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来源期刊
CiteScore
3.30
自引率
5.60%
发文量
96
审稿时长
1.7 months
期刊介绍: Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.
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