High-throughput calculation method for ideal strength of crystal material in lattice disturbance mode

Abstract

The invention discloses a high-throughput calculation method for ideal strength of a crystal material in a lattice disturbance mode, which comprises the following steps of: analyzing a crystal structure of the material, and performing tensile deformation or shear deformation on the material structure to obtain crystal structure information; applying random atomic disturbance to a measured object, breaking symmetric constraint to capture a structural energy ground state, calculating a stress-strain curve of a crystal structure to which a series of uniform strains are applied after random disturbance, and determining and comparing anisotropic ideal tensile strength or shear strength along a typical crystallography direction or a slip system; and then solving the minimum value of the ideal tensile strength and shear strength; through high-throughput calculation, constructing a material system under the condition of increasing atom random disturbance; and realizing the ideal strength of the crystal in any direction under the condition of atom random disturbance by utilizing a high-throughput technology. The ideal strength calculated by a disturbance method is closer to the strength of an actual material, which is essential for better measuring the mechanical property of the material; and meanwhile, two-dimensional or three-dimensional materials with excellent mechanical properties can be screened, and guiding significance is achieved for design of strong solid materials.

Description

technical field [0001] The invention belongs to the field of materials, and in particular relates to a high-throughput calculation method for the ideal strength of crystal materials in a lattice disturbance mode. Background technique [0002] Crystalline materials are industrial materials that consist entirely or mostly of crystals. Material strength refers to the ability of a material to resist external damage, and is used to characterize the stress of a material under a fixed load as the strain increases until failure occurs. There are also many physical quantities to measure the strength of materials, such as tensile strength, flexural strength, and shear strength. The ideal strength of the material is obviously different from the hardness in response to plastic deformation, but according to the Peyner model in the plastic deformation theory, the resistance of the crystal to slip is closely related to the ideal strength and shear modulus, so the research The ideal stren...

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Problems solved by technology

But in the perturbation-free approach, the symmetry constraints of the original cell may lead to the preservation of the lattice energy at the unstable saddle point of the potential energy surface

Therefore, the use of perturbation methods to explore premature instability related to phonons is very necessary, but also missing

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