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Molecular dynamics construction method for microcrack propagation in monocrystalline and polycrystalline titanium

A molecular dynamics and construction method technology, applied in the field of molecular dynamics construction, can solve the problems of component stiffness, strength, toughness and service life discount, and achieve the effect of less energy

Pending Publication Date: 2019-11-22
CHANGCHUN UNIV OF SCI & TECH
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Problems solved by technology

The existence of microcracks is a hidden danger, which will greatly reduce the stiffness, strength, toughness and service life of components

Method used

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  • Molecular dynamics construction method for microcrack propagation in monocrystalline and polycrystalline titanium
  • Molecular dynamics construction method for microcrack propagation in monocrystalline and polycrystalline titanium
  • Molecular dynamics construction method for microcrack propagation in monocrystalline and polycrystalline titanium

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Embodiment Construction

[0023] (1) Establishment of molecular dynamics simulation model: a single crystal titanium model with preset microcracks was established, and the crystal orientations were [1 0 -1 0], [0 0 0 1] and [1 2 -3 0] It is the three coordinate axis directions of x, y and z. The model size is 50 × 30 × 4 lattice units, with a total of 28865 atoms. By excluding atoms in the specified area, a slender microcrack of 8×0.2×0.2 lattice units is preset in the center of the model. To establish a polycrystalline titanium model, first establish an initial single crystal system, with the crystal directions [10-10], [1-210] and [0001] as the three coordinate axes directions of x, y and z, and the z axis is the crystal grid c-axis. According to the Voronoi algorithm, the established single crystal titanium model is divided into multiple grain regions. Randomly distribute n seeds in the single crystal titanium model, where n is the number of unit cells, and then divide n spaces with the seeds as ...

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Abstract

The invention relates to a molecular dynamics construction method for microcrack propagation in monocrystalline and polycrystalline titanium. The molecular dynamics construction method specifically comprises the following steps: (1) establishing a molecular dynamics simulation model; (2) performing system relaxation; (3) selecting a potential function; (4) selecting boundary conditions; (5) performing load control. The method is based on a molecular dynamics method; numerical simulation is carried out on the micro-crack propagation process in single crystal and polycrystalline titanium; the expansion conditions of different types of cracks under different environmental factors and different load conditions are investigated, the influences of load properties, strain rates, frequencies, directions and environmental temperatures on crack expansion are illustrated, and the internal relations between crystal behaviors such as dislocation, grain boundaries and lattice phase change and crackexpansion are disclosed. Meanwhile, the action rule of the cracks on the physical quantities such as internal energy and body strain of the material is revealed, the propagation mechanism of the cracks in the titanium crystal is obtained through induction, and the understanding of the mechanical behavior of the crack-containing titanium material is improved from the microcosmic scale.

Description

technical field [0001] The invention relates to a molecular dynamics construction method for microcrack propagation in single crystal and polycrystalline titanium, and belongs to the technical field of solid-liquid two-phase abrasive particle flow precision machining. Background technique [0002] Metal materials will cause microscopic damage inside to a certain extent during the process of casting, forging, forming technology and service. The existence of microcracks is a hidden danger, which will greatly reduce the stiffness, strength, toughness and service life of components. Under certain external factors, such as alternating loads, temperature changes, and stress corrosion, these micro-crack defects will continue to expand and evolve, and eventually form macro-cracks. The continuous expansion of cracks will eventually lead to fracture damage of components, and fracture is one of the three failure types of metal materials. [0003] Under normal pressure, when the tempe...

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Application Information

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IPC IPC(8): G06F17/50
Inventor 李俊烨解鸿偲臧翔石广丰宋俊成张景然赵伟宏徐成宇
Owner CHANGCHUN UNIV OF SCI & TECH
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