Self-consistent APW band structure calculations for the intermetallic compounds FeAl, CoAl, and NiAl

Pechter, K; Rastl, P.; Neckel, A.; Eibler, R.; Schwarz, K.

doi:10.1007/bf00900763

Cited by 34 publications

(9 citation statements)

References 18 publications

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“…[12][13][14][15][16][17][18][19][20][21][22] Both cohesive and elastic properties have been reported. The trends in electronic structure from Ni to NiAl 3 were summarized in Hackenbracht and Kubler.…”

Section: Introductionmentioning

confidence: 99%

Connections between the electron-energy-loss spectra, the local electronic structure, and the physical properties of a material: A study of nickel aluminum alloys

1998

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The local electronic structure of a material can be determined from the energy-loss spectrum of a swift electron beam scattered through it. When the electron beam is focused down to the width of an atomic column, the electronic density of states ͑DOS͒ at an interface, grain boundary, or impurity site can be decomposed by site, chemical species and angular momentum. Here we discuss the use of electron-energy-loss spectroscopy ͑EELS͒ fine structure to provide insight into the origin of grain boundary and interfacial properties reported earlier ͓D. A. Muller et al., Phys. Rev. Lett. 75, 4744 ͑1995͔͒ for Ni 3 Al. We examine the electronic structure trends in Ni-Al compounds, both experimentally with the EELS measurements and theoretically, using ab initio band-structure calculations. The conditions under which the band-structure calculations can quantitatively reproduce the EELS measurements ͑and in particular, the question of just which local DOS is being measured͒ are addressed. Cyrot-Lackmann's moments theorem provides a framework to explain the systematic changes in the local DOS on alloying. The shape changes in the near-edge fine structure of both the Ni and Al L edges are readily understood by the sensitivity of the fourth moment of the local DOS to the angular character of the Ni-Al bonding. The language of bond-order potentials proved useful in linking shape changes in the DOS to changes in cohesion. The consequences for formation energies and ordering trends in the transition-metal-aluminum alloys are also discussed.

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Section: Introductionmentioning

confidence: 99%

Connections between the electron-energy-loss spectra, the local electronic structure, and the physical properties of a material: A study of nickel aluminum alloys

1998

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“…These have included both formal electronic band-structure calculations, which we will discuss with particular reference to the thermodynamic properties, and more heuristic approaches, which we will not delve into here. A number of the band calculations, including some not easily available, have been helpfully reviewed [17,18,42,43] by authors for purposes of comparison with their own work. In addition to the dozen or so papers covered in those references, we may mention the early cellular-method calculations of Adachi et al [44], calculations using different methods by Harmon and co-workers [45], and the more recent work of Singh [46], who gives many references, and of Farberovich et al [47].…”

Section: Discussionmentioning

confidence: 99%

“…Singh [46] reached similar conclusions. Several groups [18][19][20]42,43,48,49] have analyzed the composition of their density-of-states curves to determine the proportions of s-, p-, and d-electrons in the atomic spheres around each element and in the interstitial regions. Despite the variety of approaches, the authors agree in finding between 8 and 9 d-electrons in the vicinity of the nickel atom, and around 0.2 to 0.4 near the aluminum.…”

Section: Discussionmentioning

confidence: 99%

Thermodynamic characterization of NiAl

Alexander

Ogden

Risser

et al. 2009

The Journal of Chemical Thermodynamics

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“…4, 5, and 6 depict that the Fermi level (E F ) is located in the 3d bands for FeAl and CoAl, while it is moved over 3d band for NiAl [13]. In the case of FeAl, this level is situated just above the bonding states, thus, these states are almost completely filled [41].…”

Section: Electronic Propertiesmentioning

confidence: 97%

“…Very interesting are the earlier first-principle studies [12][13][14][15][16][17][18][19][20][21][22][23][24][25] and the recent theoretical study [26] that analyzed their phase stability, elastic constants, electronic structure, phonon frequencies, and magnetic properties. In addition, the recent experimental studies that investigated the thermal conductivity for combustion synthesis of CoAl and NiAl [4], and the thermal spraying in the TiAl, FeAl, and NiAl [5] are also worth mentioning.…”

Section: Introductionmentioning

confidence: 99%

First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

Doumi

Mokaddem

Ishak-Boushaki

et al. 2015

Materials Science-Poland

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In the present work, we have investigated the structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides in the B2 structure, using first-principle calculations of the density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k code, in which the energy of exchange and correlation are treated by the generalized gradient approximation (GGA), proposed in 1996 by Perdew, Burke and Ernzerhof (PBE). The ground state properties have been calculated and compared with other calculations, and the electronic structures of all FeAl, CoAl, and NiAl compounds exhibited a metallic behavior. It was depicted that the density of states is characterized by the large hybridization between the s-p (Al) and 3d (Fe, Co, and Ni) states, which creates the pseudogap in the region of anti-bonding states. Moreover, the band structures of FeAl, CoAl, and NiAl are similar to each other and the difference between them is in the energy level of each band relative to the Fermi level.

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Self-consistent APW band structure calculations for the intermetallic compounds FeAl, CoAl, and NiAl

Cited by 34 publications

References 18 publications

Connections between the electron-energy-loss spectra, the local electronic structure, and the physical properties of a material: A study of nickel aluminum alloys

Connections between the electron-energy-loss spectra, the local electronic structure, and the physical properties of a material: A study of nickel aluminum alloys

Thermodynamic characterization of NiAl

First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

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