The intrinsic low temperature magnetic and transport properties of NiAl

Willhite, J.R.; Welsh, L. B.; Yoshitomi, T.; Brittain, J. O.

doi:10.1016/0038-1098(73)90755-2

Cited by 21 publications

(1 citation statement)

References 9 publications

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“…[33] Within the muffin-tin spheres, lattice harmonics with angular momentum l ≤ 8 are used. NiAl is a good paramagnetic metal (it has no measurable magnetic ordering down to temperatures of a few Kelvin [34,35]) therefore we do not use spin polarization in our calculation. Impurity is incorporated in our FPLMTO calculations by using a 16-atom supercell.…”

Section: Fplmto Methodsmentioning

confidence: 99%

Systematic first-principles study of impurity hybridization in NiAl

Djajaputra

Cooper

2002

Phys. Rev. B

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We have performed a systematic first-principles computational study of the effects of impurity atoms (boron, carbon, nitrogen, oxygen, silicon, phosporus, and sulfur) on the orbital hybridization and bonding properties in the intermetallic alloy NiAl using a full-potential linear muffin-tin orbital method. The matrix elements in momentum space were used to calculate real-space properties: onsite parameters, partial densities of states, and local charges. In impurity atoms that are empirically known to be embrittler (N and O) we found that the 2s orbital is bound to the impurity and therefore does not participate in the covalent bonding. In contrast, the corresponding 2s orbital is found to be delocalized in the cohesion enhancers (B and C). Each of these impurity atoms is found to acquire a net negative local charge in NiAl irrespective of whether they sit in the Ni or Al site. The embrittler therefore reduces the total number of electrons available for covalent bonding by removing some of the electrons from the neighboring Ni or Al atoms and localizing them at the impurity site. We show that these correlations also hold for silicon, phosporus, and sulfur.

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Section: Fplmto Methodsmentioning

confidence: 99%