研究目的
To obtain a new parameter set for the graphene material model by calibrating an anisotropic hyperelastic model using density functional theory (DFT) calculations.
研究成果
The new parameter set for the graphene material model, calibrated using DFT calculations, shows good agreement with previous results. The model accurately captures the anisotropic hyperelastic behavior of graphene under pure dilatation and uniaxial stretch conditions.
研究不足
The study is limited by the accuracy of the DFT calculations and the hyperelastic model's ability to capture the anisotropic behavior of graphene under various loading conditions.
1：Experimental Design and Method Selection:
The study uses DFT calculations to generate a trial dataset for calibrating an anisotropic hyperelastic material model for graphene. The DFT experiments include one pure dilatation test and two uniaxial stretch tests along the armchair and zigzag directions.
2：Sample Selection and Data Sources:
A periodic graphene unit cell is used for DFT calculations.
3：List of Experimental Equipment and Materials:
The Quantum Espresso package is used for DFT calculations. The Brillouin zone integration is performed within a Monkhorst-Pack method with a 30×30×1 k-mesh. The kinetic energy cutoff is set to 30 Ry and 300 Ry for wave functions and charge density, respectively.
4：Experimental Procedures and Operational Workflow:
The strain energy is computed from ab-initio simulations and used to calibrate the parameters of the hyperelastic model.
5：Data Analysis Methods:
The strain energy and stresses from the new parameter set are calculated and verified with previous results.
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