论文标题
在第一原理分子动力学研究的液锂锂板中保留和回收
Retention and Recycling of Deuterium in Liquid Lithium-Tin Slab Studied by First-Principles Molecular Dynamics
论文作者
论文摘要
了解液态金属等离子体材料（例如液体LI，SN和LI-SN）在液体金属等离子体材料中的保留和回收在设计磁性限制的融合反应器中至关重要。我们对液体LI-SN平板进行第一原理分子动力学模拟，并插入了D原子，以提供有关D与Li-SN液体金属相互作用的微观见解。我们观察到D $ _2 $的蒸发，并从Li-Sn板上盖子分子。通过详细的分析，我们推出了在液体Li-Sn中形成D $ _2 $分子的合作过程，在该过程中，Li Atoms充当催化中心，可以在另一个D到附近形成一个分子之前捕获D原子，并从D $ _2 $转移到附近的Sn Atoms。此外，我们预测一个温度窗口，其中d $ _2 $分子可以逃脱到真空，而盖子分子不能。上面的发现加深了我们对氢同位素与LI-SN液体金属之间相互作用的理解。
Understanding the retention and recycling of hydrogen isotopes in liquid metal plasma-facing materials such as liquid Li, Sn, and Li-Sn are of fundamental importance in designing magnetically confined fusion reactors. We perform first-principles molecules dynamics simulations of liquid Li-Sn slab with inserted D atoms to provide microscopic insights into the interactions of D with Li-Sn liquid metal. We observe evaporation of D$_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.
