Defect characterization method in amorphous alloy based on molecular dynamics simulation

Abstract

The invention discloses a defect characterization method in amorphous alloy based on molecular dynamics simulation. The invention is mainly based on molecular dynamics software simulation and is observed in visualization software. Rheology in amorphous determines many properties and characteristics of an amorphous material, and now, understanding of defects in crystals is very thorough, such as adislocation theory. In amorphous substancesa widely accepted rheological model and a complete rheological theory framework of a system are still not established. At present, people develop a free volume theory and a shear transition zone model (STZ) to well explain amorphous rheology, but these are theoretically analyzed and summarized and have some defects. In order to solve the problem, the invention provides a method for characterizing defects in amorphous alloy, and lays a foundation for later research work. By adopting the method, the rheological unit in the amorphous alloy can be simplyrepresented, and the characteristics of the defects can be understood microcosmically.

Description

technical field [0001] The invention belongs to the field of ultra-precision machining, in particular to a method for characterizing defects in amorphous alloys based on molecular dynamics simulation. Background technique [0002] Ultra-precision machining is a high-precision machining technology developed in the 1960s to meet the needs of cutting-edge technologies such as nuclear energy, large-scale integrated circuits, lasers, and aerospace. By the early 1980s, the highest processing dimensional accuracy had reached 10 nanometers, where 1 nanometer = 0.001 microns. The surface roughness reaches 1 nanometer, and the minimum size of processing reaches 1 micron. It is advancing towards the goal of nanometer-level processing dimensional accuracy. Nano-scale ultra-precision machining is also called nano-technology (nano-technology). [0003] In molecular dynamics simulation, the simulated system is composed of multiple particles. So far, various models have been used to expla...

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Problems solved by technology

However, the above theories or models are only theoretically analyzing and summarizing the rheology of amorphous, and all of them have specific defects.

Among them, the problems of the free volume theory are as follows: the free volume cannot be directly measured in the experiment; a clear definition cannot be given in theory; it is difficult to establish a direct correspondence with the real structure of the material; and the description of the dynamic behavior in the glassy state is very incomplete

The problems of the shear transition zone model (STZ) are as follows. The model lacks the correlation with the structure, and it is difficult to find a clear corresponding region on the microstructure; and the interaction between the units is not considered

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