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Simulation of Key Mechanical, Electronic, Magnetic and Dielectric Properties

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Mechanical Properties

Mechanical property is a collection of commonly used indicators of metal materials, and is an important material performance indicator used in the design of mechanical products. The performance of metal materials to resist damage under load is called mechanical properties. The performance of the metal material determines its scope and service life. The mechanical properties of the metal material are the main basis for the design and material selection of the parts. The nature of the applied load is different (such as tension, compression, torsion, impact, cycle load, etc.), the mechanical properties required for metal materials will also be different. Commonly used mechanical properties include: strength, plasticity, hardness, impact toughness, multiple impact resistance and fatigue limit, etc.

Electronic Properties

The electronic properties are a set of parameters and representations that fully describe the state and behavior of electrons in the material. Simulation of electronic properties refers to the analysis of electronic energy band structure and its reciprocal lattice, high symmetry points and paths, and energy band gap under a certain pressure.

Magnetic Properties

A permanent magnet is an object made of a material that is magnetized and generates its own continuous magnetic field. Materials that can be magnetized are also called ferromagnetic or ferrimagnetic materials. Magnetic materials include some alloys of iron, nickel, cobalt, rare earth metals, and some naturally occurring minerals such as limestone. Magnetic properties refer to the properties of a material under the action of magnetism, which can usually be understood as magnetism, and its size is measured by magnetic permeability.

Dielectric Properties

Dielectric materials are mainly used to make capacitors. The resistivity of the material is required to be high, and the dielectric constant is large. There are many types of dielectric materials, and the most widely used ones are rutile (TiO2) ceramics, composite oxide ceramics containing titanium dioxide, such as magnesium titanate and barium titanate. Dielectric property refers to the abilities of the storage and loss of electrostatic energy under the action of an electric field, usually expressed by dielectric constant and dielectric loss. Dielectric properties are important for understanding the structure and dynamics of materials. Computer simulation plays an essential role in the determination of dielectric properties and atomic details that cannot be obtained through experimental methods.

Schematic of the coarse-grained model involved in the simulation.Figure 1. Schematic of the coarse-grained model involved in the simulation. (Zhiyu, Z.; et al. 2018)

Simulation of Mechanical Properties

Our magnetic anisotropy energy (MAE) simulation supports automatic resumption when interrupted. The graphical interface supports calculation settings and analysis, given theta and phi angles, projection (atomic position, atomic position and shell, atomic position and orbit), energy window, number of energy bands per electron, and k-point sampling.

1. An elastic model: Our scientists apply an elastic model with the Hooke law to investigate the substrate.

2. A discrete model: For the polymeric coating, a discrete model is developed for the simulation.

3. Stockmayer potential: We introduce the Stockmayer potential to learn the dipole interactions between neighbour segments of polymer chains.

4. Monte-Carlo method: Monte-Carlo method with Metropolis algorithm is supported to determine the equilibrium state under a given temperature.

Simulation of Electronic Properties

We have established a semi-empirical quantum mechanics program based on tight-binding density functional (DFTB) method to perform simulation on the electronic properties of materials. Our method combines the accuracy of the density functional method with the efficiency of the tight-binding method, which ensures the accuracy of quantum mechanical simulation of large-scale systems.

Simulation of Magnetic Properties

Our magnetic anisotropy energy (MAE) simulation supports automatic resumption when interrupted. The graphical interface supports calculation settings and analysis, given theta and phi angles, projection (atomic position, atomic position and shell, atomic position and orbit), energy window, number of energy bands per electron, and k-point sampling.

1. Machine Learning Force Fields (ML-MTPs): We perform energy calculations based on the interface structures in materials (such as magnetic tunnels).

2. Density functional theory (DFT-LCAO and DFT-PlaneWave engines)

  • Alfa Chemistry supports almost all functionals, including ultra-fast HSE hybrid functionals, MetaGGA and other functionals that are widely used for band gap and energy calculation.
  • We conduct spin polarization (collinear) and spin non-collinear calculations using spin-orbit coupling (SOC) and DFT+U models.
  • Our DFT-PlaneWave includes PAW potential, helping to better simulate the heavy element system.
  • The DFT-LCAO method can also be combined with the non-equilibrium Green's function (NEGF) to calculate and simulate the material model.

Simulation of Dielectric Properties

At Alfa Chemistry, our experts propose a methodology using molecular dynamics and DFT to determine the frequency-dependent dielectric properties of materials in aqueous solutions based on the molecular structure. Our method can provide accurate calculation for dielectric constant prediction and dielectric performance explanation using the reaction field approximation. In addition, the dielectric properties obtained from our method agree well with experimental values presented in the literature.

DFT and molecular dynamic simulation for the dielectric property analysis of polyimides.Figure 2. DFT and molecular dynamic simulation for the dielectric property analysis of polyimides. (Huanyu, L.; et al. 2022)

Our Advantages

  • Fast and accurate calculation ability
  • Trustworthy predictive power
  • Easy to operate
  • Powerful data management and storage performance

Our simulation of key mechanical, electronic, magnetic and dielectric properties services remarkably reduce the cost, promote further experiments, and enhance the understanding of chemical process for customers worldwide. Our personalized and all-around services will satisfy your innovative study demands. If you are interested in our services, please don't hesitate to contact us. We are glad to cooperate with you and witness your success!

References

  • Zhiyu, Z.; et al. Designing the Slide-Ring Polymer Network with both Good Mechanical and Damping Properties via Molecular Dynamics Simulation. Polymers. 2018, 10(9): 964.
  • Huanyu, L.; et al. DFT and molecular dynamic simulation for the dielectric property analysis of polyimides. Chemical Physics Letters. 2022, 786: 139131.

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