Effect of Anisotropy of Potassium Dihydrogen Phosphate Crystals on Its Deformation Mechanisms Subjected to Nanoindentation

Yang，Shengyao1; Zhang，Liangchi2,3,4; Wu，Zhonghuai1

2021

10.1021/acsami.1c12349

ACS Applied Materials & Interfaces   影响因子和分区

1944-8244

1944-8252

Potassium dihydrogen phosphate (KDP) is an important nonlinear material due to its excellent physical and optical properties. However, it is also a difficult-to-machine material due to its complex anisotropic microstructure. To better understand the deformation mechanisms under external stresses, this paper aims to carry out systematic nanoindentation simulations using molecular dynamics (MD). To facilitate the structural characterization of KDP, a machine learning-based method was developed. The results showed that the subsurface damage is obviously anisotropic. On the (001) surface, both tetragonal and monoclinic phases appear simultaneously and part of the monoclinic phase transfers to the tetragonal phase. The generated phases close to the surface undergo amorphization and are squeezed out to form pile-ups. On the (100) surface, however, an orthorhombic phase emerges directly from the original structure rather than transforming through the monoclinic phase. No amorphization happens and no pile-ups appear in this case. The first "pop-in"in the load-displacement curve of nanoindentation signified the emergence of phase transformation under the combined hydrostatic and shear stresses. After unloading, the recovery of the deformed KDP is also anisotropic. The maximum recovery takes place when the indentation is on the (100) surface.

anisotropy machine learning MD simulation nanoindentation phase transformation potassium dihydrogen phosphate

SCI ; EI

英语

通讯

Guangdong Specific Discipline Project[2020ZDZX2006] ; Shenzhen Key Laboratory of Cross-scale Manufacturing Mechanics Project[ZDSYS20200810171201007]

Science & Technology - Other Topics ; Materials Science

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000693050200113

AMER CHEMICAL SOC

20213710876640

Amorphization ; Anisotropy ; Crystals ; Deformation ; Molecular dynamics ; Nanoindentation ; Optical properties ; Potassium compounds ; Shear stress ; Turing machines ; Unloading

Structural Members and Shapes:408.2 ; Materials Handling Methods:691.2 ; Computer Theory, Includes Formal Logic, Automata Theory, Switching Theory, Programming Theory:721.1 ; Light/Optics:741.1 ; Nanotechnology:761 ; Physical Chemistry:801.4 ; Chemical Operations:802.3 ; Physical Properties of Gases, Liquids and Solids:931.2 ; Crystalline Solids:933.1

2-s2.0-85114395303

Scopus

1.Laboratory for Precision and Nano Processing Technologies,School of Mechanical and Manufacturing Engineering,The University of New South Wales,Sydney,2052,Australia
2.Shenzhen Key Laboratory of Cross-scale Manufacturing Mechanics,Southern University of Science and Technology,Shenzhen,Guangdong,518055,China
3.SUSTech Institute for Manufacturing Innovation,Southern University of Science and Technology,Shenzhen,Guangdong,518055,China
4.Department of Mechanics and Aerospace Engineering,Southern University of Science and Technology,Shenzhen,Guangdong,518055,China

Yang，Shengyao,Zhang，Liangchi,Wu，Zhonghuai. Effect of Anisotropy of Potassium Dihydrogen Phosphate Crystals on Its Deformation Mechanisms Subjected to Nanoindentation[J]. ACS Applied Materials & Interfaces,2021,13(34):41351-41360.

Yang，Shengyao,Zhang，Liangchi,&Wu，Zhonghuai.(2021).Effect of Anisotropy of Potassium Dihydrogen Phosphate Crystals on Its Deformation Mechanisms Subjected to Nanoindentation.ACS Applied Materials & Interfaces,13(34),41351-41360.

Yang，Shengyao,et al."Effect of Anisotropy of Potassium Dihydrogen Phosphate Crystals on Its Deformation Mechanisms Subjected to Nanoindentation".ACS Applied Materials & Interfaces 13.34(2021):41351-41360.