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BCC铁中氢氦泡合并机理的分子动力学研究

Molecular Dynamics Study on Coalescence Mechanism of Hydrogen-helium Bubbles in BCC Iron

  • 摘要: 采用分子动力学方法研究了体心立方(BCC)铁中氦泡合并以及氢氦泡合并过程中尺寸差异和氦原子与空位数目比(nHe/nV)对合并行为的影响。通过对比氦泡和氢氦泡的合并过程,揭示了氢在氦泡合并过程中的作用。研究结果表明,两个近邻氦泡或氢氦泡除了可能发生合并或保持独立不发生合并外,还会存在交换一定数目氦原子后合并过程终止的情形。随着参与合并的两个氦泡或氢氦泡之间的尺寸差异减小,氦泡或氢氦泡之间发生氦原子交换或合并过程的概率均显著增加。随着初始设定nHe/nV比的升高,氦泡更易发生氦原子交换或者合并过程,并且尺寸差异越大,发生该过程所需要的nHe/nV比越高。氢氦泡的行为趋势与氦泡相似,但相比之下,其在更大尺寸差异条件下亦可实现氦原子交换乃至合并过程,同时氢氦泡合并所需要的nHe/nV比更低。这表明氢在氢氦协同作用中具有促进氦泡合并的显著效应。

     

    Abstract: Molecular dynamics simulations were performed to investigate the effects of size difference and helium-to-vacancy number ratio (nHe/nV ratio) on the helium bubble coalescence and hydrogen-helium bubble coalescence in BCC iron. The role of hydrogen in hydrogen-helium synergistic effects on bubble coalescence was clarified by comparing the process of helium bubble coalescence and hydrogen-helium coalescence. The results show that, in addition to the two situations where two neighboring helium bubbles or hydrogen-helium bubbles coalesce and do not coalesce, there exists an additional situation where the coalescence process terminates after a certain number of helium atoms are exchanged. As the size difference between the two helium bubbles or hydrogen-helium bubbles involved in the coalescence process decreases, the probability of helium atom exchange or coalescence process between helium bubbles and hydrogen-helium bubbles both increases. With the increase of the initial nHe/nV ratio, the two bubbles can coalesce with each other. Moreover, the greater the size difference, the higher the required nHe/nV ratio for bubbles to coalesce. Hydrogen-helium bubbles can undergo helium atom exchange or even coalescence processes under conditions of larger size difference compared to helium bubbles. Furthermore, the nHe/nV ratio required for the coalescence of hydrogen-helium bubbles is lower than that of helium bubbles. These results indicated that hydrogen plays a role in promoting the hydrogen-helium bubble coalescence process in the hydrogen-helium synergy effects.

     

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