First-principles study of electronic structure, elastic properties and hardness of Cr-doped CuZr2

The dataset “Cr-doped CuZr2 materials” contains data on the band structure, density of states and phonon dispersion frequency of related crystals described in the article “First-principles study of electronic structure, elastic properties and hardness of Cr-doped CuZr2”. Based on the crystal structure characteristics of CuZr2 alloy, 12 kinds of Cr-doped CuZr2 structures were designed and optimized by first-principles calculation using the method of Cr atom doping. At the same time, the electronic structure, elastic properties and hardness of the dynamically stable crystal structures are calculated. All the data in the data set were calculated using the Vienna Ab-initio Simulation Package (VASP) simulation package. The convergence standards of energy and force in the calculation and optimization process were set at 10-6 eV and 0.001 eV/ A, respectively. The spin polarization of electrons is also considered in the calculation. Density Functional Perturbation Theory (DFPT) was utilized and a 2×2×2 supercell model was developed to calculate the phonon frequencies. The calculated data of band structure and state density were processed by the programs of pbnd.x and p4vasp.exe, respectively. The data set mainly consists of two types of data files: spreadsheets and raster pictures. The file format of the spreadsheet is CSV(.csv), and the file format of the raster image is TIFF (.tif,.tiff). The data set contains three folders of electronic structure data of the CuZr2 matrix (named “CuZr2”), the dynamically stable Cr-doped CuZr2 (named “Dynamically stable Cr-doped structures”), and the dynamically unstable Cr-doped CuZr2 (named “Dynamically unstable Cr-doped structures”). Among them, the “CuZr2” folder contains: convergence test data named “CuZr2_Convergence test”, which is the data in Fig. 1 of this paper; The band structure data of CuZr2, named “CuZr2_Band Structure”, is the data in Fig. 5 (a) of this paper. The density of states (DOS) and partial density of states (PDOS) data of CuZr2, named “CuZr2_DOS and CuZr2_PDOS_X”, are the data in Fig. 5 (b) of this paper. The phonon frequency data of CuZr2, named “CuZr2_Phonon Frequency”, is the data in Fig. 3. The “Dynamically stable Cr-doped structures” folder contains: Subfolders “Data of Band Structure”, “Data of DOS”, “Data of PDOS” and “Data of Phonon Frequency”. The band structure (data in Fig. 6), the density of states and the density of fractional states (data in Fig. 7) and the phonon frequency data (data in Fig. 4 (a), (b), (e), (f), (h) and (k)) of six dynamically stable Cr-doped CuZr2 structures are recorded respectively. The spreadsheet in the subfolder is named after the chemical formula of the structure. The “Dynamically stable Cr-doped structures” folder contains six spreadsheets with phonon frequency data for the six dynamically unstable Cr-doped CuZr2 structures in this paper. The spreadsheets are all named after the chemical formula of the structure and record the data in Fig. 4 (c), (d), (g), (i), (j) and (l), respectively. In addition, the dataset folder contains 11 raster images in TIFF (.tif,.tiff) file format and 1 spreadsheet in CSV(.csv) format. The raster pictures “Fig. 1-8” correspond to Fig. 1 to 8 of this paper. “Cu-Cr phase diagram”, “Cu-Zr phase diagram” and “CuZr2_Crystal structure” are the Cu-Cr alloy phase diagram, the Cu-Zr alloy phase diagram and the crystal structure of CuZr2, which are the supporting material pictures of this paper. The spreadsheet entitled “Lattice parameter & Elastic constant & Vickers hardness” contains the data shown in Fig. 8 and records the lattice constants, elastic properties and Vickers hardness of the materials.