Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal

Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal

Paper in proceedings (conference paper)

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 muffn-tin orbitals method in atomic sphere approximation (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.

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 muffn-tin orbitals method in atomic sphere approximation (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.

Ab initio calculations, ideal strength, LMTO-ASA, FLAPW, spin polarization.

Ab initio calculations, ideal strength, LMTO-ASA, FLAPW, spin polarization.

ČERNÝ, M.; ŠANDERA, P.; POKLUDA, J.; FRIÁK, M.; ŠOB, M.

27.06.2001

Vutium

Brno

80-214-1892-3

Materials Structure & Micromechanics of Fracture (MSMF-3)

146

150

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