Atomic Dynamics of Stress-induced Lattice Misalignment Structures in a KDP Subsurface

Overview

Journal RSC Adv

Publisher Royal Society of Chemistry

Specialty Chemistry

Date 2022 May 6

PMID 35517337

Authors

Y Hu

Z Zhu

H Z Shao

J M Xiao

M Xu

L Zhao

J Zhuang

Affiliations

Soon will be listed here.

Abstract

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.

References

Liu C, Kioussis N, Demos S, Radousky H . Electron- or hole-assisted reactions of H defects in hydrogen-bonded KDP. Phys Rev Lett. 2003; 91(1):015505. DOI: 10.1103/PhysRevLett.91.015505. View

Zhu Z, Shao H, Dong X, Li N, Ning B, Ning X . Electronic Band Structure and Sub-band-gap Absorption of Nitrogen Hyperdoped Silicon. Sci Rep. 2015; 5:10513. PMC: 4444955. DOI: 10.1038/srep10513. View

Carter D, Rohl A . Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate. J Chem Theory Comput. 2015; 7(6):1604-9. DOI: 10.1021/ct100748q. View

Li M, Chen M, Cheng J, Xiao Y, Jiang W . Two important mechanisms damaging KH2PO4 crystal processed by ultraprecision fly cutting and their relationships with cutting parameters. Appl Opt. 2013; 52(15):3451-60. DOI: 10.1364/AO.52.003451. View

Sui T, Lian Y, Xu M, Zhang L, Li Y, Zhao X . Comparison of hydrogen vacancies in KDP and ADP crystals: a combination of density functional theory calculations and experiment. Phys Chem Chem Phys. 2019; 21(11):6186-6197. DOI: 10.1039/c8cp07685e. View

Li C, Mei Z, Zhao F, Xu S, Ju X . Molecular dynamic simulation for thermal decomposition of RDX with nano-AlH particles. Phys Chem Chem Phys. 2018; 20(20):14192-14199. DOI: 10.1039/c8cp01621f. View

Kresse , Furthmuller . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter. 1996; 54(16):11169-11186. DOI: 10.1103/physrevb.54.11169. View

Carr C, Radousky H, Demos S . Wavelength dependence of laser-induced damage: determining the damage initiation mechanisms. Phys Rev Lett. 2003; 91(12):127402. DOI: 10.1103/PhysRevLett.91.127402. View

Cheng J, Chen M, Liao W, Wang H, Wang J, Xiao Y . Influence of surface cracks on laser-induced damage resistance of brittle KH₂PO₄ crystal. Opt Express. 2014; 22(23):28740-55. DOI: 10.1364/OE.22.028740. View

10.

Demos S, Staggs M, Kozlowski M . Investigation of processes leading to damage growth in optical materials for large-aperture lasers. Appl Opt. 2002; 41(18):3628-33. DOI: 10.1364/ao.41.003628. View

11.

Perdew , Chevary , Vosko , Jackson , Pederson , Singh . Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys Rev B Condens Matter. 1992; 46(11):6671-6687. DOI: 10.1103/physrevb.46.6671. View

12.

Demos S, Staggs M . Application of fluorescence microscopy for noninvasive detection of surface contamination and precursors to laser-induced damage. Appl Opt. 2002; 41(10):1977-83. DOI: 10.1364/ao.41.001977. View

13.

Wang S, Wang J, Xu Q, Lei X, Liu Z, Zhang J . Influences of surface defects on the laser-induced damage performances of KDP crystal. Appl Opt. 2018; 57(10):2638-2646. DOI: 10.1364/AO.57.002638. View

14.

Hu Y, Zhu Z, Xiao J, Shao H, Zhao L, Xu M . Atomic scale study of stress-induced misaligned subsurface layers in KDP crystals. Sci Rep. 2019; 9(1):10399. PMC: 6639361. DOI: 10.1038/s41598-019-46672-0. View