Informace o publikaci
AB INITIO SIMULATION OF THREE-AXIAL DEFORMATION OF PERFECT IRON CRYSTAL
| Autoři | |
|---|---|
| Rok publikování | 2001 |
| Druh | Článek ve sborníku |
| Konference | Materials structure and micromechanics of fracture Proceedings MSMF-3 |
| Fakulta / Pracoviště MU | |
| Citace | |
| Obor | Fyzika pevných látek a magnetismus |
| Klíčová slova | Ab initio calculations; ideal strength; LMTO-ASA; FLAPW; spin polarization. |
| Popis | Ab initio electronic structure calculations of ideal strength, bulk modulus and equilibrium lattice parameter of iron in the body-centered-cubic lattice under three-axial tension are performed using the linear muĆn-tin orbitals method in atomic sphere ap proximation (LMTO-ASA) and the full-potential linearized augmented plane waves method (FLAPW). Magnetic ordering was taken into account by means of spin-polarized calculation. Two exchange-correlation energy approximations were employed, namely the local (spin) den-sity approximation (LDA) and the generalized gradient approximation (GGA). Computed values are compared with experimental data. |