Publication details
AB INITIO SIMULATION OF THREE-AXIAL DEFORMATION OF PERFECT IRON CRYSTAL
| Authors | |
|---|---|
| Year of publication | 2001 |
| Type | Article in Proceedings |
| Conference | Materials structure and micromechanics of fracture Proceedings MSMF-3 |
| MU Faculty or unit | |
| Citation | |
| Field | Solid matter physics and magnetism |
| Keywords | Ab initio calculations; ideal strength; LMTO-ASA; FLAPW; spin polarization. |
| Description | 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. |