铝熔体中夹杂物与氢相互关系的分子动力学模拟探索

摘要

The molecular dynamics simulation method was used to study the relationship between Al2O3 inclusions and hydrogen in aluminum melt. The influence of Al2O3 on the behavior of hydrogen diffusion in aluminum melt was analyzed from the mean square displacement, radial distribution function and coordination number. The simulation results show that Al2O3 inclusions can destroy the ordered arrangement of aluminum atoms in the aluminum melt and form vacancies. A large amount of hydrogen can accumulate in the vacancies to create the conditions for the formation of hydrogen bubbles. And within a certain range, the higher the Al2O3 content in the aluminum melt is, the higher the degree of hydrogen aggregation will be. The A356 aluminum scrap regeneration test further shows that Al2O3 and hydrogen are interdependent and interactive, and removing oxidation inclusions from aluminum melt is the fundamental step of eliminating hydrogen.%运用分子动力学模拟方法对铝熔体中夹杂物与氢气关系进行研究,从径向分布函数、均方位移、配位数等方面分析Al2O3对铝熔体中氢扩散行为的影响.模拟结果表明,Al2O3夹杂物会破坏铝熔体中铝原子的有序排列,形成空位,大量的氢在空位上聚集,为氢气泡的形成创造条件,且在一定范围内,铝熔体中Al2O3原子含量越高,氢的聚集程度越大.A356铝屑再生试验进一步表明杂气是相互依存和作用的,排杂是除气的基础.