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首页> 外文期刊>Journal of Nuclear Materials: Materials Aspects of Fission and Fusion >The calculation of the dissociation of hydrogen from helium clusters in tungsten
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The calculation of the dissociation of hydrogen from helium clusters in tungsten

机译：从钨氦簇中氢解离的计算

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The synergistic effects of H and He interactions in W are important issues in the development of nuclear fusion devices. In this work, a series of molecular static and molecular dynamic (MD) simulations were conducted to investigate the H dissociation from interstitial HemH clusters. The molecular static simulations show that He-m clusters and HemH clusters have several energy states at 0 K, suggesting the complexity of the dissociation process where various dissociation paths with differing energy barriers exist. Thus, in the molecular dynamics phase, we propose a linearly increasing temperature technique that is an emulation of thermal desorption experiments to calculate the coarse-grained dissociation rate of H atoms from HemH clusters. Despite the complexity of the H dissociation process, our results showed that a single coarse-grained activation energy E-a can be extracted to characterise the complicated process that can be considered a thermal activated event based on our theory. To demonstrate the application of the results, we calculated and compared the H dissociation rate and the rate for He-m clusters colliding with H atoms. The comparison at 500 K shows that the rate for the He-m clusters colliding with the H atoms is much faster than H atoms dissociating from HemH clusters, suggesting that HemH clusters at this temperature should be used in some long-term models. The proposed method can also be extended to calculate the coarse-grained rate coefficients of other types of clusters. (C) 2019 Elsevier B.V. All rights reserved.
机译：H及其在W中的相互作用的协同效应是核融合装置发展中的重要问题。在这项工作中，进行了一系列分子静态和分子动态（MD）模拟，以研究来自间质HEMH簇的H离解。分子静态模拟表明，HE-M簇和HEMH簇在0 k下具有多个能量状态，表明存在不同能量屏障的各种解离路径的解离过程的复杂性。因此，在分子动力学相中，我们提出了一种线性增加的温度技术，其仿真热解吸实验，以计算H HemH簇的H原子的粗粒解离速率。尽管H离解过程的复杂性，我们的结果表明，可以提取单个粗粒激活能量E-A以表征可基于我们理论认为热激活事件的复杂过程。为了证明结果的应用，我们计算并比较了H离解率和He-M簇与H原子碰撞的速率。 500 k的比较表明，与H原子碰撞的HE-M簇的速率比从HEMH簇分离的H原子快得多，表明该温度下的HEMH簇应在一些长期模型中使用。还可以扩展所提出的方法以计算其他类型的簇的粗粒率系数。 （c）2019 Elsevier B.v.保留所有权利。

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