Atomic-scale crystal orientation analysis method based on crystal structure

Abstract

The invention discloses an atomic-scale crystal orientation analysis method based on a crystal structure, and belongs to the technical field of metal materials. The analysis method includes the steps ofacquiring the surrounding environment of atoms, determining the crystal structure according to the atomic symmetry, acquiring an orientation matrix, converting the orientation matrix to color, and obtaining RGB color average value for all nearest atoms. The atomic-scale crystal orientation analysis method realizes the crystal orientation analysis in the process of nano metal tensile or impact simulation, and realizes the automatic analysis without external parameters. The method can understand the mechanism of crystal texture formation on the microcosmic scale and provides beneficial help for the new material design.

Description

technical field [0001] The invention belongs to the technical field of metal materials, and in particular relates to an atomic-scale crystal orientation analysis method based on a crystal structure. Background technique [0002] An object composed of many small crystal grains arranged randomly is called a polycrystal. Generally speaking, the orientation of all crystal grains is randomly distributed in polycrystals as a whole; in some cases, the crystal grains are arranged around some special orientations to varying degrees, which is called preferred orientation or texture for short. Many properties are related to texture. For example, the performance of the cubic texture of capacitor aluminum foil is better, the earing problem of deep-drawing steel, and the anisotropy of the material. In addition, the study found that the texture is also related to the impact resistance of the material, so the research and analysis of metal orientation is very important. In terms of experi...

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Problems solved by technology

The crystal orientation analysis method for computer simulation at the atomic scale is relatively incomplete, and only the analysis methods for the face-centered cubic structure and body-centered cubic structure are found after searching, such as reference [1]: R.Ravelo, T.C.German, O.Guerrero, Q.An, B.L.Holian, Physical Review B 88(2013) 134101; J.F.Panzarino, T.J.Rupert, The Journal of The Minerals, Metals&Materials Society 66(2014) 417-428, the technical solution disclosed in this document cannot be used limited to dealing with hexagonal close-packed structures, and lacks reliable algorithms for converting crystal orientations to colors or other observable data

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