Crystal structure and phase stability in Fe{sub 1{minus}x}Co{sub x} from AB initio theory

Conference · Sat Jun 01 04:00:00 EDT 1996

OSTI ID:395440

Soederlind, P ^[1]; Abrikosov, I A; James, P; Johansson, B; Eriksson, O ^[2]

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1. Lawrence Livermore National Lab., CA (United States)
2. Uppsala Univ. (Sweden). Dept. of Physics

For alloys between Fe and Co, their magnetic properties determine their structure. From the occupation of d states, a phase diagram is expected which depend largely on the spin polarization. A method more elaborate than canonical band models is used to calculate the spin moment and crystal structure energies. This method was the multisublattice generalization of the coherent potential approximation in conjunction with the Linear-Muffin-Tin-Orbital method in the atomic sphere approximation. To treat itinerant magnetism, the Vosko-Wilk-Nusair parameterization was used for the local spin density approximation. The fcc, bcc, and hcp phases were studied as completely random alloys, while the {alpha}{prime} phase for off-stoichiometries were considered as partially ordered. Results are compared with experiment and canonical band model.

• Research Organization: Lawrence Livermore National Lab., CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States); Swedish National Science Research Council (Sweden); Danish National Research Foundation (Denmark)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 395440
• Report Number(s): UCRL-JC--124342; CONF-960628--2; ON: DE97050113
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
COBALT ALLOYS
CRYSTAL STRUCTURE
IRON ALLOYS
PHASE STABILITY
PHYSICAL PROPERTIES