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Calculation method for ideal strength of two-dimensional material under electrochemical polarization condition

A technology of two-dimensional materials and calculation methods, applied in the field of two-dimensional materials

Active Publication Date: 2018-12-04
BEIHANG UNIV
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Problems solved by technology

After searching, only the calculation method for the ideal strength of unpolarized two-dimensional materials was found, [Q.Wei, X.H.Peng, Appl.Phys.Lett.104, 251915(2014); Z.H.Fu, Phys.Rev.B 2016, 94,104103.], so far there is no calculation method for the ideal strength of two-dimensional materials under the condition of electrochemical polarization

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  • Calculation method for ideal strength of two-dimensional material under electrochemical polarization condition
  • Calculation method for ideal strength of two-dimensional material under electrochemical polarization condition
  • Calculation method for ideal strength of two-dimensional material under electrochemical polarization condition

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Embodiment Construction

[0028] The present invention is described in detail below in conjunction with embodiment and accompanying drawing.

[0029] The invention provides a method for calculating the ideal strength of two-dimensional materials under the condition of electrochemical polarization. The flow chart of the method is as follows figure 1 As shown, the specific implementation includes the following steps:

[0030] The first step, preprocessing: read the structure file from the structure library: the total number of atoms, the size of the supercell grid and the coordinates of each atom.

[0031] The second step is to judge whether it is a two-dimensional material with a sufficiently thick vacuum layer and a direction on the z-axis. If it is, go to the third step, otherwise perform structural optimization: if it is not a two-dimensional material, directly return to the first step to read the next structure file; if the z-axis is not the direction of the vacuum layer, adjust the base vector so ...

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Abstract

The invention discloses a calculation method for ideal strength of a two-dimensional material under an electrochemical polarization condition, and belongs to the technical field of two-dimensional materials. By analyzing a rotation axis of the two-dimensional material, the calculation method rotates a system along the rotation axis, a structure after rotating each angle is stored, the structure isstretched uniaxially and biaxially respectively, and ideal strength under each angle is calculated. An ideal strength database of two-dimensional materials under the electrochemical polarization condition is established by high-flux calculation, and the two-dimensional material with the highest ideal strength under the electrochemical polarization condition is selected. The method comprises constructing a two-dimensional material system under the electrochemical polarization condition, realizes calculation of the ideal strength in any direction, and calculates the ideal strength of the two-dimensional material under the electrochemical polarization condition by using a high-flux technology. The method can more precisely screen the two-dimensional material with excellent mechanical properties, and provides favorable assistance for design of new materials.

Description

technical field [0001] The invention belongs to the technical field of two-dimensional materials, and in particular relates to a method for calculating the ideal strength of two-dimensional materials under the condition of electrochemical polarization. Background technique [0002] Electrochemical polarization is a kind of electrode polarization. Under the action of an external electric field, due to the slowness of the electrochemical action relative to the movement of electrons, the electrode potential changes caused by changing the original electric double layer. This phenomenon is called electrochemical polarization. Excessive electrons are accumulated on the electrode surface at the current outflow end, that is, the electrode potential tends to be negative, and the opposite is true at the current inflow end. The electrochemical potential of the electrode surface can be effectively adjusted by adjusting the net charge density of the electrode surface. In density functi...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
CPCG06F30/20
Inventor 张瑞丰张航富忠恒
Owner BEIHANG UNIV
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