Machining-induced damage mechanisms in KDP crystals
type: CreativeWork
description: Potassium dihydrogen phosphate (KH2PO4) crystals, abbreviated as KDP crystals, are widely used in some high-tech fields, including optical uniformity, laser frequency conversion, high-speed Q-switching, because KDP possesses excellent physical properties, such as superior photoelectric/piezoelectric capability, outstanding frequency-doubling effect and high nonlinear conversion efficiency. In particular, large-size KDP crystals are irreplaceable as switching and frequency doubling components in the laser ignition facility of inertial confinement fusion (ICF). However, the manufacture of KDP components is challenging because the material is soft, brittle, sensitive to the variations in temperature, humidity, or stress. These properties of KDP make this material one of the most difficult-to-process material. As a result, many basic issues related to the damage-free machining of KDP crystals are still unsolved. This thesis aims to reveal the machining-induced deformation mechanisms of KDP with the aid of molecular dynamics (MD) analyses. To this end, a reliable potential function will be established to conduct some large-scale MD simulations. The MD analyses include simple loading conditions (tension and compression) and complex loading conditions (nanoindentation and nanoscratching). The deformation mechanisms, failure behaviour and structure identification will then be revealed. The modelling method and structural characterisation methods will be optimised to assist the simulation and analysis. The major findings of this thesis are as follows: (1) To complete the MD simulation of KDP, this thesis pioneers a reliable interaction potential function that can be employed to analyse the deformation mechanism of KDP at the nano scale. The initial parameters of this potential function are provided by the polymer consistent force field (PCFF), then are optimised based on parameters such as atomic lattice constants and Young’s moduli for different crystal orientations. The re…
abstract: Potassium dihydrogen phosphate (KH2PO4) crystals, abbreviated as KDP crystals, are widely used in some high-tech fields, including optical uniformity, laser frequency conversion, high-speed Q-switching, because KDP possesses excellent physical properties, such as superior photoelectric/piezoelectric capability, outstanding frequency-doubling effect and high nonlinear conversion efficiency. In particular, large-size KDP crystals are irreplaceable as switching and frequency doubling components in the laser ignition facility of inertial confinement fusion (ICF). However, the manufacture of KDP components is challenging because the material is soft, brittle, sensitive to the variations in temperature, humidity, or stress. These properties of KDP make this material one of the most difficult-to-process material. As a result, many basic issues related to the damage-free machining of KDP crystals are still unsolved. This thesis aims to reveal the machining-induced deformation mechanisms of KDP with the aid of molecular dynamics (MD) analyses. To this end, a reliable potential function will be established to conduct some large-scale MD simulations. The MD analyses include simple loading conditions (tension and compression) and complex loading conditions (nanoindentation and nanoscratching). The deformation mechanisms, failure behaviour and structure identification will then be revealed. The modelling method and structural characterisation methods will be optimised to assist the simulation and analysis. The major findings of this thesis are as follows: (1) To complete the MD simulation of KDP, this thesis pioneers a reliable interaction potential function that can be employed to analyse the deformation mechanism of KDP at the nano scale. The initial parameters of this potential function are provided by the polymer consistent force field (PCFF), then are optimised based on parameters such as atomic lattice constants and Young’s moduli for different crystal orientations. The re…
author: Yang, Shengyao
language: en
keywords: Molecular Dynamics simulation, Potassium Dihydrogen Phosphate, Potential Function, Deformation Mechanisms, Structural Characterization, Nanoindentation / Nanoscratching
license: https://purl.org/coar/access_right/c_abf2
license: https://creativecommons.org/licenses/by/4.0/
date published: 2022
date modified: 2026-07-24T05:32:40Z
provider: University of New South Wales
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: UNSW, Sydney

PropertyValue
property ID: Handle
value: http://hdl.handle.net/1959.4/100341

PropertyValue
property ID: DOI
value: 10.26190/unsworks/24048