Structural, electronic, and magnetic properties of 3[ital d] transition-metal aluminides with equiatomic composition

Journal Article · Sun Jan 15 00:00:00 EST 1995 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.51.2115· OSTI ID:6657930

Zou, J; Fu, C L ^[1]

---

1. Metals and Ceramics Division, Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, Tennessee 37831-6115 (United States)

First-principles calculations have been performed to study the chemical bonding trends and the phase stability of 3[ital d] transition-metal (TM) aluminides with equiatomic composition. The physical mechanisms for ordering in both the [ital L]1[sub 0] and [ital B]2-type aluminides are presented. It is shown that the dominant factor for early TM aluminides is the directional bonding between the [ital d] orbitals of TM atoms, whereas for late TM aluminides, charge transfer and hybridization between Al [ital s] and [ital p] states, and TM [ital d] states play more important roles in the bonding mechanism and the properties of lattice defects. Our calculations also show the existence of a ferromagnetic phase for MnAl in the [ital L]1[sub 0] structure, which is stabilized by the formation of a magnetic moment on the Mn sites (with a value of 2.0 [mu][sub [ital B]]). The chemical trends in the structural stability and heats of formation of 3[ital d] TM aluminides are found to correlate well with the densities of states at the Fermi level.

• DOE Contract Number: AC05-84OR21400
• OSTI ID: 6657930
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 51:4; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALUMINIUM COMPOUNDS
PHASE STABILITY
TRANSITION ELEMENT COMPOUNDS
CHEMICAL BONDS
ELECTRONIC STRUCTURE
ENERGY-LEVEL DENSITY
FERMI LEVEL
FERROMAGNETISM
FORMATION HEAT
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
ENERGY LEVELS
ENTHALPY
MAGNETISM
PHYSICAL PROPERTIES
REACTION HEAT
STABILITY
THERMODYNAMIC PROPERTIES
360104* - Metals & Alloys- Physical Properties