Material force field fitting method based on potential energy surface matching

Abstract

The invention discloses a material force field fitting method based on potential energy surface matching, and the method comprises the steps: S1, obtaining a corresponding chemical structural formula according to a target material; s2, on the basis of the atomic hybridization state of the chemical structural formula, constructing a chemical structural model about connecting bonds in the chemical structural formula; s3, performing structure preliminary optimization on the chemical structure model to obtain an energy minimization structure; s4, on the basis of the energy minimization structure, chemical structure parameters of the target material are calculated through a DFT method; s5, based on the chemical structure parameters, obtaining Morse bond stretching potential parameters through a Morse algorithm, and storing the Morse bond stretching potential parameters in a molecular simulation file; s6, repeating the steps S2-S5 until calculation of all chemical structure models is completed, and integrating all molecular simulation files into the force field file; and S7, based on the force field file obtained in the step S6, carrying out molecular simulation, and calculating the mechanical property of the target material. According to the method, a Morse bond stretching potential parameter is introduced, so that the simulation result of the fiber material better conforms to the actual situation.

Description

technical field [0001] The invention relates to the technical field of material informatics, in particular to a material force field fitting method based on potential energy surface matching. Background technique [0002] The micro-nano cross-scale integrated computing method based on quantum chemistry and molecular mechanics, and gradually replace the high-cost "trial and error method" in traditional laboratories, and apply it to the all-atom level model of molecular dynamics under the framework of classical Newtonian mechanics such as LAMMPS, can be Accurate description of microstructural changes, visual revealing of interaction mechanisms, and prediction of material thermodynamic properties, transport properties, and constitutive properties will help guide the macroscopic performance regulation and high-throughput screening of materials from the atomic level. [0003] Fiber is a solid structural material with a microscopic transverse scale and a macroscopic axial scale. I...

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Problems solved by technology

[0013] This method is only suitable for force field fitting of non-bonding interactions between ions, and is not suitable for high-precision mechanical performance analysis in terms of strength.

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