Universal cross-scale material calculation simulation system and method thereof
A simulation system and cross-scale technology, which is applied in the field of general cross-scale material calculation simulation system, can solve the problems that the calculation result data cannot be effectively saved and centralized management, the calculation result data is easily lost, and the use is inconvenient, etc., to achieve formula design Efficient and quick prediction of properties and properties, unified storage and centralized management, and accelerated research and development
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Embodiment 1
[0057] Among the non-oxide high-tech refractory materials such as C, N, B, etc., silicon carbide is the most widely used and most economical composite material. We take silicon carbide (SiC) as an example to describe the material calculation and simulation process at the same scale in detail.
[0058] Silicon carbide (SiC), also known as "corundum" and "moissanite", is usually made of quartz sand, petroleum coke (or coal coke), wood chips (salt is needed to produce green silicon carbide) and other raw materials through resistance furnace high temperature smelting. become.
[0059] We calculate the energy bands of silicon carbide (SiC) at the microscopic quantum scale by VASP software. Specifically include the following steps:
[0060] Step 11: Deploy the quantum-scale computing software VASP and related script programs on the multi-scale computing software server 7 . In addition, the calculation software VASP can also be deployed on a supercomputer.
[0061] Here, the VASP...
Embodiment 2
[0073] We take the micro-mesoscopic cross-scale computational simulation of epoxy resin-based composites, formula design and performance prediction as an example to illustrate.
[0074] Figure 4 Schematic diagram of the component composition of the epoxy resin model established at the micro scale for Example 2 of the present invention.
[0075] Such as Figure 4 As shown, the epoxy resin model is established at the microscopic scale. At present, the epoxy resin is composed of 6 components, and the components can be divided into 3 categories.
[0076] In this embodiment, only 2 kinds of components in 2 classes (such as epoxy resin and curing agent) are selected for calculation now, such as E54 (DGEBA) in epoxy resin and dicyandiamide (DDS) in curing agent, the control group Divide DGEBA:DDS=4:1 (import DGEBA and DDS molecular model, DGEBA, 79.7% about 80%:DDS: 20.3% about 20%=4:1).
[0077] Figure 5 It is a schematic diagram of the process of establishing an epoxy resin m...
Embodiment 3
[0106] This example still uses figure 1 The general cross-scale material calculation and simulation system shown in the figure illustrates the calculation and simulation process of alloy materials (such as rare and precious metals, nickel-based alloys) at multiple scales. The material calculation process is as follows:
[0107] Step 31: Calculation of alloy elastic constant, interface structure and energy at microscopic scale.
[0108] Automated high-throughput modeling based on solid solution concentration, followed by high-throughput screening to obtain a stable structure, and first-principle calculations, using the lowest energy as a criterion to fine-screen doping with the most stable structure; carry out anisotropy on the obtained stable structure Elastic constant calculation, obtain elastic constant matrix, and use polycrystalline approximation to calculate bulk elastic modulus, shear modulus, Young's modulus, Poisson's ratio, etc.
[0109] Through the high-throughput ...
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