Data for Al-Substituted h-BN/Al2O3 Surface Acoustic Wave Structures
Description
This dataset contains the numerical data supporting the figures and main conclusions of the manuscript. The files include DFT-derived material constants, finite-element model parameters, admittance spectra, S-parameter data, and thickness-dependent acoustic response data for Al-substituted h-BN/Al2O3 surface acoustic wave structures.
Files
Steps to reproduce
The dataset is organized into two compressed folders: "vasp dataset.rar" and "comsol dataset.rar". The "vasp dataset.rar" folder contains the VASP input and output files used for the first-principles calculations of pristine and Al-substituted h-BN. These files include the structural models, calculation settings, relaxed structures, and output data from which the material parameters used in the manuscript were obtained. The included post-processing scripts were used to extract and organize the relevant quantities from the VASP outputs. The "comsol dataset.rar" folder contains the finite-element simulation data for the h-BN/Al2O3 surface acoustic wave structures. It includes the geometrical parameters, material settings, boundary-condition settings, mesh settings, study settings, and exported numerical results. The complete COMSOL model files are not included because of their large file size; instead, the uploaded files provide the model settings and numerical outputs required to understand and reproduce the simulation workflow. To reproduce the data, first run the VASP calculations using the provided input files and extract the DFT-derived material parameters with the supplied scripts. These parameters are then used as input material properties in the COMSOL finite-element models. Next, rebuild the SAW structures in COMSOL using the provided geometry, material, boundary-condition, mesh, and study settings, and perform the eigenfrequency, admittance, and frequency-domain/S-parameter simulations.
Institutions
- Dalian University of TechnologyLiaoning, Dalian