A simulation method for calculating the electron stopping power of complex compounds

By constructing the microstructure of complex compounds, screening ion trajectories with high comprehensive overlap index, and using the time-containing density functional method to simulate the electron blocking process, the problems of high calculation costs and empirical parameters in the prior art are solved, and the efficient and accurate electron blocking ability calculation of complex compounds on ions is achieved.

CN119560052BActive Publication Date: 2025-03-28NANJING UNIV OF INFORMATION SCI & TECH
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Patent Information

Application Number
CN202510133013.4
Authority / Receiving Office
CN · China
Patent Type
Patents(China)
Current Assignee / Owner
Filing Date
2025-02-06
Publication Date
2025-03-28
Estimated Expiration
2045-02-06

AI Technical Summary

Technical Problem

When calculating the electron blocking ability of complex compounds to ions, the prior art has problems such as high computational costs, huge resource requirements and relying on empirical parameters, which limits its wide application.

Method used

By simulating the microscopic whole-atom molecular structure of complex compounds, a large number of ion motion trajectories were randomly generated, short trajectories with a comprehensive overlap index of more than 95%, and the time-containing density functional method was used to simulate the process of ions passing through the target, and the electron blocking ability was calculated.

Benefits of technology

The rapid convergence of the electron-blocking ability of complex compounds to ions is achieved by re-converging the calculation of the electron-blocking ability of complex compounds, reducing the calculation cost, avoiding the dependence of empirical parameters, and providing more accurate and trustworthy calculation results.

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Abstract

The present invention provides a simulation calculation method for the electronic stopping power of a complex compound, comprising the following steps: S1. According to the molecular composition of the compound target material, a microscopic all-atom molecular structure of the target material is constructed by computer simulation; S2. More than 10,000 ion motion trajectories are randomly generated, and the distribution function group of the closest distance between the ion and various atoms in the target material when the ion passes through the target material is counted; S3. 10-100 short trajectories that can make the comprehensive overlap index reach more than 95% are screened out from the ion motion trajectory; S4. The process of ions passing through the target material along each selected trajectory is simulated by a time-dependent density functional method, and the ratio of the sum of the energy changes of each simulation system to the sum of the ion trajectory lengths is the electronic stopping power of the compound to the ion. The scheme provided by the present invention can quickly and accurately calculate the electronic stopping power of complex compounds to ions, avoiding complex and costly experimental measurements. Among them, the screening trajectory method reduces the calculation cost to 10% of the random incidence method.
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