The application relates to a Cu / Al layered composite gradient polycrystal modeling
simulation method based on
molecular dynamics, which comprises the following steps: generating a polycrystal node file, combining a unit
cell to generate and merge a unit
cell file, respectively constructing a gradient polycrystal
metal model, a gradient polycrystal
metal model containing a twin structure and two
intermetallic compound polycrystal models; importing the four model files into a
simulation tool, reading them in turn according to a preset priority order, setting the directional offset of each model along a set coordinate axis, running a script to generate a combined
data file; relaxing and balancing the combined
data file under a specified ensemble, importing the balanced file into a
visualization tool, performing coloring
processing according to the orientation, shape or size properties of the grains, and completing the construction and display of the multilayer composite gradient polycrystal model. The application solves the problems that the existing
molecular dynamics modeling
simulation method cannot accurately reproduce the Cu / Al4Cu9 / Al2Cu / Al gradient polycrystal structure of the Cu / Al layered
composite material, the modeling steps are complex, and the parameter adjustment flexibility is insufficient.