High-throughput calculation screening method for doped energy material

Abstract

The invention belongs to the technical field of material calculation, and provides a high-throughput calculation screening method for a doped energy material, which is realized through four modules. The method specifically comprises the steps of obtaining a crystal structure information file of an intrinsic material through an intrinsic material structure extraction module; processing the crystalstructure information file by a doped structure construction module to obtain a doped structure information file; reading the structure information file through a doped material structure optimizationand property calculation module; generating structure optimization-property calculation work flow in batches and performing high-throughput calculation; and finally storing calculation results of energy, electronic properties and the like in a private database through a material database importing module. The purpose of high-throughput calculation screening can be efficiently achieved; the working efficiency of material screening is improved; and relatively high universality and expandability are achieved.

Description

technical field [0001] The invention belongs to the technical field of material calculation, and relates to a high-throughput calculation and screening method for doped energy materials. Background technique [0002] Traditional material research and development is mainly based on laboratory research. People often design and screen target materials based on experience and intuition, which leads to long material research and development cycles and high capital costs, which seriously restrict the research and development efficiency of new materials. [0003] With the development of computer science and the improvement of computer computing power, the computer simulation and design of materials has become an important research tool in the process of material research. Commonly used methods include first-principle methods, molecular dynamics methods, Monte Carlo methods, cellular automata methods, etc. However, in the current computational materials science, the calculation of ...

AI Technical Summary

Problems solved by technology

First of all, for the structure construction operation of doped materials, since the doping position and doping elements are a determined finite set, researchers often need to do a lot of repetitive work when constructing doped structures for the same intrinsic material, which is very inefficient.

When the amount of calculation is relatively large and the number of calculation tasks is large, researchers often need to spend a lot of time manually checking the task queue and calculation status. How to analyze the calculation output and extract the required information from hundreds or even thousands of lines of output information is another difficult and time-consuming task

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