Zr-H相互作用计算模拟研究与应用
Research and Application of Zr-H Interaction Simulation
摘要: 压水堆中锆包壳的氢化破损会严重影响反应堆的安全运行，吸氢、氢扩散、氢化物沉淀等过程都有可能引发锆包壳的氢脆断裂。本文主要研究了运用密度泛函理论、第一性原理、分子动力学及相场法模拟Zr-H相互作用的方法，并通过Zr-H2O体系建模及分子动力学方法模拟了界面处的Zr-H相互作用过程。Zr-H2O体系建模及分子动力学方法模拟了界面处的Zr-H相互作用过程。
Abstract: The hydrogen damage of the zirconium cladding in PWR will seriously affect the safe operation of the reactor. The processes of hydrogen absorption, hydrogen diffusion and hydride precipitation may cause hydrogen embrittlement fracture of the zirconium cladding. This paper mainly studies the methods of using the density functional theory, first principles, molecular dynamics and phase field methods to simulate the Zr-H interaction, and through Zr-H2O system modeling and molecular dynamics simulation, the Zr-H interaction process at the interface was simulated.
文章引用：陈嘉威, 张智鑫, 马雁. Zr-H相互作用计算模拟研究与应用[J]. 核科学与技术, 2022, 10(1): 20-27. https://doi.org/10.12677/NST.2022.101003

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