研究了非线性光学晶体材料KH2 PO4(KDP)中不同带电状态的H缺陷的稳定性及其反应 .从而以清晰的物理图像描绘了KDP材料暴露在强紫外线或X射线下性能下降的原因 .研究发现 ,对于H间隙原子 ,当增加一个电子时 ,H间隙原子与主H原子发生作用 ,形成间隙H2 分子并产生一个H空位 ,而增加一个空穴时H间隙原子与临近的主O原子形成氢氧键 ,这两种带电态的H间隙原子均切断KDP材料中形成网络的氢键 ;对于H空位 ,增加一个空穴将导致形成“过氧化氢”桥结构 .这些结果在原子层次上清楚地解释了实验所建议的缺陷反应机制 The stability and reaction of H defects with different charged states in nonlinear optical crystal KH2 PO4 (KDP) were investigated, and the reason why the performance of KDP was degraded when exposed to strong UV or X-rays was depicted in clear physical images. It is found that for an H-gap atom, when an additional electron is added, the H-gap atom interacts with the main H atom to form a gap H2 molecule and an H vacancy. When a hole is added, the H gap atom forms hydrogen with the adjacent main O atom Oxygen bonds, both charged H interstitials, break the hydrogen bonds forming the network in the KDP material; for H vacancies, the addition of a hole will result in the formation of a “hydrogen peroxide” bridge. These results are clearly atomic at the atomic level Explain the experiment suggested defects reaction mechanism