Method for building multiphase polycrystalline atomic structure model

Abstract

The invention discloses a method for building a multiphase polycrystalline atomic structure model. The method includes the following steps: 1. preparing an atomic coordinate file of super cell structures of all phases of the built structure; 2. obtaining vertex coordinates of convex polyhedrons of a plurality of crystalline grains of any sizes through Qhull software; 3. rotating the coordinates of a supper cell of a phase at any angle, and through a method for judging inner and outer points of a polyhedron, selecting atomic coordinates of the phase inside the crystalline grain; and determining atomic coordinates of any phase inside any crystalline grain by using the same method; and 4. by controlling the proportion of all phases that fill the crystalline grains, a coordinate file of the multiphase polycrystalline atomic structure model of any phase number, any phase proportion and any crystalline grain size can be obtained by using the step 3. The method in the invention is easy to operate, has relatively low requirements for software and hardware of a computer, and can build a multiphase polycrystalline atomic structure model of a relatively large structure.

Description

technical field [0001] The invention belongs to the technical field of material structure modeling, in particular to a method for establishing a multiphase polycrystalline atomic structure model. Background technique [0002] In the field of material science research, multi-phase polycrystalline materials are familiar and applied by more and more researchers, and these materials overcome many shortcomings of single-phase materials. Different combinations of two or more different materials will reflect different material properties; materials with different phases can be combined with different shapes and different geometric forms to obtain materials with different properties. As we all know, the establishment of material structure model is the basis and premise of material performance research. At present, in the field of material structure modeling, researchers have proposed methods for establishing material atomic structure models. These methods may only establish single-p...

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Problems solved by technology

As we all know, the establishment of material structure model is the basis and premise of material performance research. At present, in the field of material structure modeling, researchers have proposed methods for establishing material atomic structure models. These methods may only establish single-phase single-crystal structure models. , or can only establish a single-phase polycrystalline structure model, but how to establish a multi-phase polycrystalline structure model has not been reported so far, so we have developed a simple and easy method to establish a multi-phase polycrystalline atomic structure model, namely Method of programming with FORTRAN

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