Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation

Yang, Shengyao; Zhang, Liangchi; Xie, Hongtao; Liu, Weidong

doi:10.1016/j.commatsci.2020.110122

Cited by 23 publications

(10 citation statements)

References 46 publications

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“…The MD simulations were performed using the interaction potential function for KDP. 35 The detailed expressions and corresponding parameters of this potential function can be found in Refs. [35,36] The large-scale atomic/molecular massively parallel simulator (LAMMPS) 37 was used as a tool in conjunction with the OVITO software for result visualization.…”

Section: Discussionmentioning

confidence: 99%

“…35 The detailed expressions and corresponding parameters of this potential function can be found in Refs. [35,36] The large-scale atomic/molecular massively parallel simulator (LAMMPS) 37 was used as a tool in conjunction with the OVITO software for result visualization. 38 A characterization method would then be developed in this investigation.…”

Section: Discussionmentioning

confidence: 99%

“…Table 2 gives some parameter ranges of several typical structures. 35 It can be seen that all the deformed structures can be identified from the original structure with their corresponding parameter ranges. By combining the value ranges with the change in the structural symmetry, one can determine the structural conversion.…”

Section: Structural Characterization Methodsmentioning

confidence: 98%

“…[29][30][31][32][33] Mylvaganam et al 34 investigated the symmetry/ phase transformation of KDP under several loading conditions by using ab initio simulations. Yang et al 35 established a criterion for assessing those with the aid of the molecular dynamics (MD) simulations. They have also studied the failure of KDP under uniaxial/biaxial strain with a potential function developed for this specific material.…”

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confidence: 99%

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Characterization and criteria of phase transformations and lattice slipping in potassium dihydrogen phosphate crystals

Yang

Zhang

2021

J. Am. Ceram. Soc.

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Potassium dihydrogen phosphate (KDP) is an important nonlinear optical material. Since the 1930s, this material has attracted significant attention because of its excellent physical and optical properties. [1][2][3][4] KDP has been widely used in many technological fields, such as laser frequency conversion, high-speed Q-switching, optical communication, and optical signal processing. [5][6][7][8][9] At the present, one can easily obtain a large aperture KDP with the rapid growth technology. 10,11 To use a KDP component in high-energy laser systems [12][13][14][15] ; however, it is required to minimize the surface and subsurface damages which are mostly introduced in a mechanical surface finishing process. An ideal outcome is that the manufactured KDP component is totally damage free. However, KDP is one of the most difficult-to-handle materials due to its fragility, unstable microstructure, and complicated mechanical behavior. 16,17 A low-quality surface or subsurface can easily reduce the laser-damage threshold (LDT) and the service life of a KDP component. 18,19 How to overcome the difficulties and improve the machinability of KDP has been challenging.There are many issues in relation to the damage-free manufacture of a KDP component, among which the most critical is its complicated deformation mechanisms under external loading. At stressing, a KDP crystal can undergo

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Structural Characterization Methodsmentioning

confidence: 98%

mentioning

confidence: 99%

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Characterization and criteria of phase transformations and lattice slipping in potassium dihydrogen phosphate crystals

Yang

Zhang

2021

J. Am. Ceram. Soc.

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“…Previously, little MD analysis could be done on KDP because a reliable potential function was unavailable. Recently, Yang et al − reported a comprehensive interaction potential function specifically developed for KDP. This makes a reliable MD analysis of KDP deformation possible.…”

Section: Introductionmentioning

confidence: 99%

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

Yang

Zhang

2021

ACS Appl. Mater. Interfaces

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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.

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Mathematical Modeling of Physical Processes in Metals and Ordered Alloys

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Semenova

Bebikhov

et al. 2021

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Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation

Cited by 23 publications

References 46 publications

Characterization and criteria of phase transformations and lattice slipping in potassium dihydrogen phosphate crystals

Characterization and criteria of phase transformations and lattice slipping in potassium dihydrogen phosphate crystals

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

Mathematical Modeling of Physical Processes in Metals and Ordered Alloys

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