A high-throughput computational method for surface properties based on automated modeling techniques

Abstract

The invention discloses a high-throughput calculation method of surface properties based on automatic modeling technology, which belongs to the field of materials. Firstly, the structure file of the crystal Q to be studied is obtained, and the crystal Q is converted into a unit cell by using the structure file, and the symmetry is analyzed. Then convert the initial base vector of crystal Q according to the Miller index specified by the user, and obtain the new base vector matrix corresponding to the new crystal structure G. Determine the atomic coordinates corresponding to the new base vector matrix, and fill the new base vector with the atoms of crystal Q, Construct a surface model of crystal G. Finally, the surface energy and work function of the new surface model of crystal G constructed by DFT calculation. For several other crystals with different materials and different surface structures, high-throughput batch calculations are performed separately to obtain their respective surface energies and work functions to form a database of material surface properties. The invention realizes the parallel calculation of the surface properties of different surface structures and improves the calculation efficiency.

Description

technical field [0001] The invention belongs to the field of materials, in particular to a high-throughput calculation method of surface properties based on automatic modeling technology. Background technique [0002] Surface energy and work function are two basic physical parameters of metal surfaces, which are of great significance for understanding various surface phenomena. Surface energy is defined as the excess free energy per unit area of ​​the surface in a specific crystal surface, and the work function is the minimum energy required to move electrons from the surface of the object to a point outside the object, which can be understood microscopically as moving electrons at 0K The energy required for an electron to move from the Fermi level of a metal to the vacuum. The phenomena described by the work function include catalytic behavior, adsorption, surface segregation, surface corrosion, growth rate, and formation of grain boundaries. [0003] In experiments, the ...

AI Technical Summary

Problems solved by technology

The study of other low coordination number surfaces is very necessary for the material's performance, but almost no one has done it

Moreover, the calculation of surface properties is crucial to constructing the surface structure, but there is no direct method to construct the crystal surface structure, only through relevant auxiliary software, which is time-consuming and laborious

Images