Metal grain boundary modeling method, recording medium and system

The invention belongs to the technical field of material design, and particularly relates to a metal grain boundary modeling method. The method comprises the following steps: calculating lattice parameters of metal; constructing an atomic orientation surface model; obtaining atomic coordination information through relaxation surface configuration, and further determining a proper number of layers of a surface model; constructing an initial grain boundary model through symmetric mirror surface operation; changing the grain boundary configuration by setting stress, defects, slippage and other operations, optimizing a grain boundary model on this basis, obtaining final grain boundary structure information, and carrying out material simulation according to the information to obtain the physical properties of the grain boundary. Through the method, structure information of different grain boundaries can be rapidly and effectively obtained, and the method is suitable for research, development and design of material