Electronic properties of atomically ordered structures in the V-Ni, V-Pd and V-Pt systems

Turek, Philippe; Kuentzler, R.; Bieber, A.; Jesser, R.

doi:10.1016/0038-1098(85)90473-9

Cited by 17 publications

(5 citation statements)

References 23 publications

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“…At approximately equiatomic composition, the DOS is essentially rectangular as assumed in the Friedel model; at higher concentrations of one species, the DOS is canted to the side of the majority atoms as assumed in Pettifor's model [56] for the electronic structure of transition metal alloys. The increased n(E F ) compared to that of ordered intermetallic compounds for palladium-rich alloys accounts for the experimentally observed increase of the paramagnetic susceptibility χ and the electronic specific heat coefficient γ [52].…”

Section: Electronic Structure Of Solid Solutionsmentioning

confidence: 76%

“…More recent experimental investigations on the electronic properties of ordered Pd-V alloys have been mostly electronic specific heat measurements [51][52][53], for which the experimental information is restricted to the immediate vicinity of the Fermi level. For all stable Pd-V compounds except the A15-type PdV 3 phase, a relatively low DOS at E F with only a weak concentration dependence has been reported.…”

Section: Electronic Structure Of Ordered Intermetallic Compoundsmentioning

confidence: 99%

See 1 more Smart Citation

The phase diagram and electronic structure of Pd-V alloys:ab initiodensity functional calculations

Hirschl

Häfner

Jeanvoine³

2001

J. Phys.: Condens. Matter

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A parameter-free approach based on ab initio density functional calculations is shown to describe the phase stability and order-disorder transformations in Pd-V substitutional alloys and intermetallic compounds with remarkable accuracy, allowing first-principles calculations of the complete alloy phase diagram. The investigations are based on electronic structure and total-energy calculations for ordered compounds and disordered alloys (treated in a supercell approximation) using gradient-corrected exchange-correlation functionals and a plane-wave-based all-electron method. All calculations involve a complete optimization of all structural degrees of freedom. The calculation of the free energies of the competing phases is based on rather simple mean-field descriptions of long- and short-range-ordering phenomena, using concentration-dependent interchange and shell interaction parameters. In addition, the electronic structures of ordered compounds and of substitutional alloys have been analysed.

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Section: Electronic Structure Of Solid Solutionsmentioning

confidence: 76%

Section: Electronic Structure Of Ordered Intermetallic Compoundsmentioning

confidence: 99%

The phase diagram and electronic structure of Pd-V alloys:ab initiodensity functional calculations

Hirschl

Häfner

Jeanvoine³

2001

J. Phys.: Condens. Matter

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“…The dependence of magnetic properties on the atomic number is found to be almost similar to the case of MPd 3 alloys [21][22][23][24][25][26]. It is, therefore, concluded that the substitution 3d-metals for Cu atom in CuPd 3 does not affect the magnetic properties of these alloys to a great extent.…”

Section: Magnetic Susceptibility Measurementsmentioning

confidence: 81%

The structure and physical properties of CuMPd6 (M=Ti, V, Mn and Fe) ternary alloys

Ziya

Takahashi

Ohshima

2009

Journal of Alloys and Compounds

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“…The presence of the MoPt2-type structure at Pd2 V composition and the D022 (AI3Ti-type) at Pd3 V has been well established, and is predicted by our calculation. In addition, both Maldonado and Schubert [21] and Turek [22] observed the characteristic superstructure reflections of the B19 phase (AuCd-type) in alloys with composition PdV. The B19 is a monoclinic distortion of the L10 fcc superstructure, the ground state predicted at this stoichiometry, and its (meta)stability has not been determined unambiguously.…”

Section: Resultsmentioning

confidence: 99%

Ground State Searches in Fcc Intermetallics

1991

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A cluster expansion is used to predict the fcc groutnd states, i.e., the stable phases at zero Kelvin as a function of composition, for alloy systems. TFile internetallic structures are not assumed, but derived rigorously by minimizing the configurational energy subject to linear constraints. This ground state search includes pair and multiplet interactions which spatially extend to fourth nearest neighbor. A large number of these concentration-independent interactions are computed by the method of direct configurational averaging using a linearizedmuffin- tin orbital Hamiltonian cast into tight binding form (TB-LMTO). The interactions, derived without the use of any adjustable or experimentally obtained parameters, are compared to those calculated via the generalized perturbation method extention of the coherent potential approximation within the context of a KKR Hamiltonian (KKR-CPA-GPM). Agreement with the KKR-CPA-GPM results is quite excellent, as is the comparison of the ground state results with the fcc-based portions of the experimentally-determined phase diagrams under consideration.

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Electronic properties of atomically ordered structures in the V-Ni, V-Pd and V-Pt systems

Cited by 17 publications

References 23 publications

The phase diagram and electronic structure of Pd-V alloys:ab initiodensity functional calculations

The phase diagram and electronic structure of Pd-V alloys:ab initiodensity functional calculations

The structure and physical properties of CuMPd6 (M=Ti, V, Mn and Fe) ternary alloys

Ground State Searches in Fcc Intermetallics

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