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Quantitative method to predict the energetics of helium-nanocavities interactions in metal systems based on electrophobic interaction
Journal of Materiomics ( IF 9.4 ) Pub Date : 2023-12-22 , DOI: 10.1016/j.jmat.2023.11.015
Fengping Luo , Bowen Zhang , Zhiying Gao , Jia Huang , Hong-Bo Zhou , Guang-Hong Lu , Fei Gao , Yugang Wang , Chenxu Wang

Energetics of helium-nanocavities interactions are crucial for unveiling underlying mechanisms of nanocavity evolution in nuclear materials. Nevertheless, it becomes intractable and even not feasible to obtain these energetics atomic simulations with increasing nanocavity size and increasing helium content in nanocavities. Herein, a universal scaling law of helium-induced interaction energies in nanocavities in metal systems is proposed based on electrophobic interaction of helium. Based on this scaling law and calculations, a predictive method for binding energies of helium and displacement defects to nanocavities of arbitrary sizes and with different helium/vacancy ratios is established for BCC iron as a representative and validated by atomic simulations. This predictive method reveals that the critical helium/vacancy ratio for helium-enhanced vacancy binding to nanocavities increases with increasing nanocavity size, and the helium/vacancy ratio giving the highest stability of nanocavities is about 1.6. The Ostwald ripening of nanocavities is delayed by helium to higher temperatures due to reduced vacancy de-trapping rates from nanocavities. The proposed scaling law can be generalized to many metal systems studied in the nuclear materials community. Being readily coupled into mesoscale models of irradiation damages, this predictive method facilitates clarifying helium role in cavity swelling of metallic nuclear materials.

中文翻译:

基于疏水相互作用的金属系统中氦-纳米腔相互作用能量学的定量方法

氦-纳米腔相互作用的能量对于揭示核材料中纳米腔演化的潜在机制至关重要。然而,随着纳米腔尺寸的增加和纳米腔中氦含量的增加,获得这些能量学原子模拟变得棘手,甚至不可行。在此,基于氦的疏水相互作用,提出了金属系统中纳米腔中氦诱导的相互作用能的通用标度定律。基于该标度律和计算,建立了以BCC铁为代表的任意尺寸和不同氦/空位比的纳米腔中氦和位移缺陷的结合能的预测方法,并通过原子模拟进行了验证。该预测方法揭示了氦增强空位与纳米腔结合的临界氦/空位比随着纳米腔尺寸的增加而增加,并且给予纳米腔最高稳定性的氦/空位比约为1.6。由于纳米腔的空位去捕获率降低,氦气延迟了纳米腔的奥斯特瓦尔德成熟至更高的温度。所提出的标度定律可以推广到核材料界研究的许多金属系统。这种预测方法很容易耦合到辐照损伤的介观模型中,有助于阐明氦在金属核材料空腔膨胀中的作用。
更新日期:2023-12-22
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