Hu Y, Zhu Z, Shao H Z, Xiao J M, Xu M, Zhao L, Zhuang J
Shanghai Engineering Research Center of Ultra-Precision Optical Manufacturing, Department of Optical Science and Engineering, Fudan University Shanghai 200433 China
College of Electrical and Electronic Engineering, Wenzhou University Wenzhou 325035 China.
RSC Adv. 2020 Jun 23;10(40):23944-23952. doi: 10.1039/d0ra01291b. eCollection 2020 Jun 19.
We present an molecular dynamics study of the thermal stability and dynamics behaviors of lattice misalignment structures (LMSs) in the subsurface layers of KHPO (KDP) crystals. The dehydration process at the atomic scale is observed in the LMS system, which is the same as that in a perfect KDP crystal. However, the paths entering the dehydration process are various. The interesting result is that compared with a perfect KDP crystal, many new paths appear in the LMS system, and even in the same paths, the dehydration is more likely to happen in the LMS system. This leads to a dramatic increase in the dehydration numbers in the LMS system, for which the reasons are given in terms of structural deformation and/or uneven distribution of protons. The results elucidate the underlying atomic mechanism of the effect of LMS defects on the thermal stability of KDP material.
我们对KHPO（KDP）晶体表层晶格失准结构（LMSs）的热稳定性和动力学行为进行了分子动力学研究。在LMS系统中观察到了原子尺度的脱水过程，这与完美KDP晶体中的脱水过程相同。然而，进入脱水过程的路径多种多样。有趣的是，与完美KDP晶体相比，LMS系统中出现了许多新路径，甚至在相同路径中，LMS系统中脱水更易发生。这导致LMS系统中脱水数量急剧增加，其原因从结构变形和/或质子分布不均的角度给出。这些结果阐明了LMS缺陷对KDP材料热稳定性影响的潜在原子机制。
