The behavior of oxygen in liquid lead–bismuth eutectic
The behavior of oxygen in liquid lead–bismuth eutectic
复制标题
DOI：
10.1016/j.jnucmat.2013.01.347
复制
发表时间：
2013-06
影响因子：
3.1
通讯作者：
Dongdong Li;Chi Song;H. He;Chengshuai Liu;B. Pan;Yican Wu
中科院分区：
文献类型：
--
作者：
Dongdong Li;Chi Song;H. He;Chengshuai Liu;B. Pan;Yican Wu
通过第一性原理计算，研究了氧在液态铅铋共晶(LBE)中的状态和迁移行为。我们发现氧倾向于与四个铅原子成键，在LBE中形成一个四面体状的氧化物络合物。在温度效应的驱动下，每个氧化物络合物都在扩散，第一个相邻的铅原子和第二个相邻的金属原子之间发生了动态交换。此外，还计算了500、800和1000K时氧在LBE中的扩散系数。
By performing first principles calculations, we investigate the status and migration behavior of oxygen in liquid lead–bismuth eutectic (LBE). We find that oxygen prefers to bond with four Pb atoms, forming a tetrahedron-like oxide complex in LBE. Driven by temperature effect, each oxide complex diffuses, with undergoing a dynamical exchange between one of its first-neighboring Pb atoms and a second-neighboring metallic atom. In addition, the diffusion coefficient of oxygen in LBE is calculated at 500, 800 and 1000K, respectively.