Ab initio calculations of elastic and magnetic properties of Fe, Co, Ni, and Cr crystals under isotropic deformation

WoS Article

en

Ab initio electronic structure calculations of the ideal strength of Fe, Co, Ni, and Cr under isotropic tension were performed using the linear muffin-tin orbital method in the atomic sphere approximation. Magnetic ordering was taken into account by means of a spin-polarized calculation. Two approximations for the exchange-correlation term were employed: namely, the local (spin) density approximation and the generalized gradient approximation. Computed values of equilibrium lattice parameters, bulk moduli, and magnetic moments were compared with available experimental data. The stability of the ground-state structure in the tensile region was assessed via comparison of its total energy and enthalpy with those of some other structures. No instabilities were found before reaching the inflection point on the total energy versus volume curve and the stress related to this point was therefore considered to be the ideal strength.

ab initio calculation, elastic and magnetic properties, isotropic deformations, spin-polarization

2003-01-30

AMERICAN PHYSICAL SOC

USA

1098-0121

PHYSICAL REVIEW B

67

1

035116-1–035116-8

8