CN-121983149-A - Molecular dynamics simulation method for impact resistance of metal-carbon honeycomb structure

Abstract

The invention discloses a molecular dynamics simulation method for impact resistance of a metal-carbon honeycomb structure, which relates to the technical field of physical simulation and comprises the steps of constructing a composite structure atomic model and an impact projectile rigid body model, carrying out energy minimization and structure relaxation on the composite structure to obtain a stable initial configuration, dividing the configuration into a fixed constraint area, a temperature buffer area and a free response area along the in-plane direction of a structural plane, respectively applying the fixed constraint, the constant temperature control and the micro-regular system simulation, impacting the composite structure by the rigid projectile at a preset speed, carrying out molecular dynamics impact simulation under a periodic boundary condition, outputting atomic motion data, utilizing the data, displaying the structure deformation and the damage morphology in the impact process through visual software, quantitatively analyzing the damage evolution and the energy dissipation behavior of a material and revealing the atomic scale impact resistance mechanism through extracting physical information curves. The invention realizes the micromechanics behavior simulation of the metal-carbon honeycomb composite structure.

Inventors

• YI LIJUN
• Liu Shunran
• WANG YONGGANG

Assignees

• 宁波大学

Dates

Publication Date

20260505

Application Date

20251223

Claims (9)

1. 1. A molecular dynamics simulation method for impact behavior of a metal-carbon honeycomb structure, comprising the steps of: s1, constructing a composite structure atomic model comprising a carbon honeycomb matrix and a metal phase, and constructing a rigid body atomic model of an impact projectile; S2, obtaining an initial configuration with stable energy by carrying out energy minimization and structure relaxation treatment on the composite structure atomic model; s3, dividing the initial configuration into a fixed constraint area, a temperature buffer area and a free response area along the in-plane direction of the structural surface, wherein atoms of the fixed constraint area are fixed in position in the simulation process, the temperature buffer area controls the temperature by adopting a constant temperature system, and the free response area carries out dynamic simulation by adopting a micro-regularization system; S4, impacting the rigid body atomic model to the composite structure atomic model at a preset speed, performing molecular dynamics impact simulation under a periodic boundary condition, and outputting atomic motion data; And S5, displaying structural deformation, interface damage and damage morphology in the impact process by importing the atomic motion data into visual software, and quantitatively analyzing damage evolution and energy dissipation behaviors by extracting projectile motion parameters, structural bond breaking information and system energy change data of the atomic motion data.
2. 2. A molecular dynamics simulation method for impact behavior of metal-carbon honeycomb structure according to claim 1, wherein the composite structure atomic model is a metal filled carbon honeycomb composite structure in which metal phases are embedded in the carbon honeycomb matrix in lattice form.
3. 3. A molecular dynamics simulation method for impact behavior of metal-carbon honeycomb structure according to claim 1, wherein the composite structure atomic model is a metal-carbon honeycomb sandwich composite structure comprising an upper metal panel, a lower metal panel and a carbon-based honeycomb core layer therebetween.
4. 4. The molecular dynamics simulation method for metal-carbon honeycomb structural impact behavior according to claim 1, wherein in the step S1, a composite structural atomic model of the carbon honeycomb matrix and metal phase is constructed using MATERIALS STUDIO software, and a rigid body atomic model of the impact projectile is generated using LAMMPS script.
5. 5. The method of claim 1, wherein in step S3, the fixed confinement region is composed of atoms in a region of the composite structure having an atomic model edge thickness of 3 a.
6. 6. The method of claim 1, wherein the molecular dynamics simulation in step S4 describes interatomic interactions using a mixed force field, wherein the interatomic interactions are AIREBO potential functions, the interatomic interactions are EAM/FS potential functions, and the interatomic interactions are Lennard-Jones potential functions.
7. 7. The method for molecular dynamics simulation of impact behavior of metal-carbon honeycomb structure according to claim 6, wherein the parameters of the Lennard-Jones potential function are set for iron-carbon system, wherein potential well depth Equilibrium distance of 0.043eV Is 2.221A.
8. 8. A molecular dynamics simulation method for impact behavior of metal-carbon honeycomb structure according to claim 1, wherein the parameters of molecular dynamics impact simulation in step S4 include periodic boundary conditions, initial temperature and time step.
9. 9. A molecular dynamics simulation method for impact behavior of metal-carbon honeycomb structure according to claim 1, wherein the size of the composite structure atomic model is greater than four times the impact pellet diameter.

Description

Molecular dynamics simulation method for impact resistance of metal-carbon honeycomb structure Technical Field The invention relates to the technical field of physical simulation, in particular to a molecular dynamics simulation method for impact resistance of a metal-carbon honeycomb structure. Background The carbon-based composite material has important application potential in the fields of high impact protection such as aerospace, national defense armor and the like by virtue of the light weight, high specific strength and good energy absorption property. As a typical lightweight porous structure, carbon honeycomb has unique advantages in energy absorption, but pure carbon structures still suffer from large brittleness and limited plastic deformation capability under extreme impact loads. For this reason, researchers often use compounding strategies such as metal filling or metal interlayers to improve their impact resistance. However, the dynamic response mechanisms of these composite structures at the atomic/nano scale, such as interfacial behavior, lesion evolution and energy distribution rules, are not yet clear. The traditional experimental means are difficult to observe the microscopic dynamic process in real time, and have high cost and long period. Although molecular dynamics simulation can provide an important means for atomic scale mechanism research, the impact simulation of a metal-carbon honeycomb composite system still has significant defects that a unified and reliable model construction method is lacked, particularly interface modeling is too simplified, force field selection and parameter setting are relatively random to influence result reliability, simulation settings such as boundary conditions and temperature control are lacked in system specification, results are difficult to reproduce, and a set of standardized simulation framework suitable for two composite structures of metal filling and metal interlayer is not formed. Therefore, a set of systematic, accurate and repeatable molecular dynamics simulation method is developed, and has important significance for revealing microscopic mechanism, guiding material design and optimization. Disclosure of Invention In order to better conduct atomic scale mechanism research, the invention provides a molecular dynamics simulation method for impact resistance of a metal-carbon honeycomb structure, which comprises the following steps: s1, constructing a composite structure atomic model comprising a carbon honeycomb matrix and a metal phase, and constructing a rigid body atomic model of an impact projectile; S2, obtaining an initial configuration with stable energy by carrying out energy minimization and structure relaxation treatment on the composite structure atomic model; s3, dividing the initial configuration into a fixed constraint area, a temperature buffer area and a free response area along the in-plane direction of the structural surface, wherein atoms of the fixed constraint area are fixed in position in the simulation process, the temperature buffer area controls the temperature by adopting a constant temperature system, and the free response area carries out dynamic simulation by adopting a micro-regularization system; S4, impacting the rigid body atomic model to the composite structure atomic model at a preset speed, performing molecular dynamics impact simulation under a periodic boundary condition, and outputting atomic motion data; And S5, displaying structural deformation, interface damage and damage morphology in the impact process by importing the atomic motion data into visual software, and quantitatively analyzing damage evolution and energy dissipation behaviors by extracting projectile motion parameters, structural bond breaking information and system energy change data of the atomic motion data. The molecular dynamics simulation method provided by the invention establishes a set of system, reliable and repeatable atomic scale simulation framework, and can accurately reveal the dynamic response, damage evolution and energy dissipation microcosmic mechanism of the metal-carbon honeycomb composite structure under high-speed impact, thereby providing a key theoretical tool and simulation basis for the design and performance optimization of the light impact-resistant material. Further, the composite structure atomic model is a metal-filled carbon honeycomb composite structure in which a metal phase is embedded in the carbon honeycomb matrix in lattice form. Further, the composite structure atomic model is a metal-carbon honeycomb sandwich composite structure, which comprises an upper metal panel, a lower metal panel and a carbon-based honeycomb core layer positioned between the upper metal panel and the lower metal panel. Further, in the step S1, a composite structure atomic model of the carbon honeycomb substrate and the metal phase is constructed by using MATERIALS STUDIO software, and a rigid body atomic model of the impa