锆合金中Fe、Cr元素对H原子扩散影响  

Effect of Fe and Cr on H Atom Diffusion in Zirconium Alloy

作　　者：张浩宇 郭婧 赵金辉 Zhang Haoyu;Guo Jing;Zhao Jinhui(College of Metallurgy and Energy,North China University of Science and Technology,Hebei,063210)

机构地区：[1]华北理工大学冶金与能源学院,河北063210

出　　处：《当代化工研究》2025年第3期49-51,共3页Modern Chemical Research

基　　金：2017年普通高校认定类科研项目“冷轧辊用铁基多元合金共晶M2C碳化物稳定性和演变机制”(项目编号:E2017209180)。

摘　　要：锆合金因其优异的抗腐蚀性能和高温稳定性,在核工业中尤其是作为核反应堆燃料棒包壳材料得到了广泛应用。对锆合金中H原子扩散的研究,不仅有助于深入理解其对合金腐蚀行为的影响机理,也是改善其抗腐蚀性能的关键。通过模拟H原子在合金中的扩散过程,研究了扩散过程中的电荷转移、成键情况及晶格畸变,推测H原子更倾向于在四面体间隙中扩散;通过掺杂模型探究合金元素(Fe、Cr)对H原子扩散的影响,发现合金元素对H原子的扩散具有较强的阻碍作用,这可能是改善锆合金腐蚀性能的关键。为设计新型锆合金提供新的思路。Zirconium alloys have been widely used in the nuclear industry,especially as cladding materials for nuclear reactor fuel rods,because of their excellent corrosion resistance and high temperature stability.The study of H atom diffusion in zirconium alloys is not only helpful to understand the mechanism of H atom diffusion on the corrosion behavior of alloys,but also the key to improve the corrosion resistance of zirconium alloys.By simulating the diffusion process of H atoms in the alloy,the charge transfer,bonding and lattice distortion during the diffusion process are studied,and it is speculated that H atoms tend to diffuse in the tetrahedral gap.The effect of alloying elements(Fe,Cr)on the diffusion of H atoms was investigated by doping model.It was found that the alloying elements have a strong hindrance to the diffusion of H atoms which may be the key to improve the corrosion properties of zirconium alloys.It provides a new idea for designing new zirconium alloys.

关 键 词：锆合金 合金元素 第一性原理 H原子扩散 

分 类 号：TQ146.4[化学工程]