| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1561610 | Computational Materials Science | 2012 | 6 Pages |
A theoretical study of structural, elastic, mechanical and electronic properties of the orthorhombic crystal ZrNi is presented for the first time by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA). The lattice constant, elastic constants and their pressure dependence are calculated. The bulk modulus, shear modulus, and Poisson’s ratio for ideal polycrystalline ZrNi are also successfully achieved. The shear and bulk modulus anisotropic factors are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. Band structure and density of states are also given in this work, which are in good agreement with available theoretical data.
Graphical abstractThe Figure presents the total and partial density of states (PDOSs) corresponding to the band structure, which is indicated along with the Fermi energy level. It can be seen from this Figure that no band gap exists in the band structures and these exhibit a metallic (poor metal) character.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The mechanical properties of orthorhombic crystal ZrNi are investigated for the first time. ► Elastic modulus indicates ZrNi material is ductile, and pressure can enhance its ductility. ► The calculated Poisson’s ratios show that inters atomic forces is central forces in ZrNi. ► The studies revealed that ZrNi crystal is in the ground-state configuration and its band structures is metallic in nature.
