第一性原理分子动力学研究氘在锂锡合金中的滞留和再循环
Retention and Recycling of Deuterium in Liquid Lithium-Tin Slab Studied by First-Principles Molecular Dynamics
摘要：
了解氢同位素在液态金属等离子体面对材料（如液态Li，Sn和Li-Sn）中的保留和再循环对于设计磁约束聚变反应堆至关重要。本文采用第一性原理分子动力学方法模拟了含D原子的液态锂-锡合金板片，从微观上研究了D原子与液态锂-锡金属的相互作用。我们观察到D $_2$和LiD分子从Li-Sn板中蒸发出来。通过详细的分析，我们揭示了在液态Li-Sn中形成D $_2$分子的一个协同过程，其中Li原子作为催化中心捕获一个D原子，然后另一个D原子靠近形成分子，多余的电荷从D $_2$转移到附近的Sn原子。此外，我们预测了一个温度窗口，其中D $_2$分子可以逃逸到真空，而LiD分子不能。上述结果加深了我们对氢同位素与锂锡液态金属相互作用的理解。
英文摘要：
Understanding the retention and recycling of hydrogen isotopes in liquid metal plasma-facing materials such as liquid Li, Sn, and Li-Sn are of fundamental importance in designing magnetically confined fusion reactors. We perform first-principles molecules dynamics simulations of liquid Li-Sn slab with inserted D atoms to provide microscopic insights into the interactions of D with Li-Sn liquid metal. We observe evaporation of D$_2$ and LiD molecules out of the Li-Sn slabs. With detailed analysis, we unveil a cooperative process of forming D$_2$ molecules in liquid Li-Sn, where Li atoms act as catalytic centers to trap a D atom before another D comes nearby to form a molecule, and the surplus charges are transferred from D$_2$ to nearby Sn atoms. Furthermore, we predict a temperature window in which D$_2$ molecules can escape to vacuum, while LiD molecules cannot. The above findings deepen our understanding of interactions between hydrogen isotopes and Li-Sn liquid metal.
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