Novel dynamic Monte Carlo modeling method for defective metal material

Abstract

The invention provides a novel dynamic Monte Carlo modeling method for a defect-containing metal material, and relates to the technical field of microdynamics, and the method comprises the steps: obtaining an evolution behavior model of the defect-containing metal material for a dynamic Monte Carlo simulation microdynamics event; wherein the microdynamics events comprise any one or more of a defect binding / dissociation event, a defect emission / absorption event and a defect diffusion event; obtaining target parameters in the dynamic evolution behavior model based on an efficient physical modeling algorithm, and establishing an efficient physical model of the target parameters; wherein the efficient physical model is an approximate model reflecting a high-probability change rule of the target parameter along with the defect information, and the defect information comprises a defect type and a defect size. According to the method, the dynamic evolution behavior analysis complexity can be reduced, and the modeling efficiency and the analysis efficiency of the dynamic evolution behavior of the defect-containing metal material are improved.

Description

technical field [0001] The invention relates to the technical field of micro-dynamics, in particular to a novel dynamic Monte Carlo modeling method for defective metal materials. Background technique [0002] Kinetic Monte Carlo Simulation of Defect-Containing Metal Material Systems Due to the existence of defects, there are many possible micro-dynamic events in the system, which may be as high as hundreds to thousands, and the corresponding parameters need to be determined, which increases extremely The complexity of modeling and parameter determination. Generally speaking, common defect types in metals include vacancies, interstitials, impurities and their clusters. At present, the technical solutions for dynamic Monte Carlo modeling for defective metal materials mainly include real-time first-principles calculations and preset molecular dynamics event lists. However, real-time first-principles calculations and preset molecular dynamics event lists The modeling takes a l...

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Problems solved by technology

At present, the Kinetic Monte Carlo modeling technology scheme for metal materials with defects mainly includes real-time first-principles calculation and preset molecular dynamics event list, however, real-time first-principles calculation and preset molecular dynamics event list It takes a long time to model, the efficiency is low, and it is impossible to simulate the long-term evolution process of defects in metals. At the same time, there are problems that the microscopic model is complex and there are many parameters that need to be calculated in the model.

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