The investigation of electronic and thermodynamic properties of disordered NiAl alloys

Abrikosov, Igor A.; Vekilov, Yu.H.; Ruban, Andrei V.; Kats, Daniel

doi:10.1016/0038-1098(91)90177-w

Cited by 8 publications

(3 citation statements)

References 8 publications

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“…Due to their high melting temperature (up to , 1900 K) and enhanced strength properties at elevated temperatures Ni -Al alloys are also widely used in aircraft engines. Because of their wide spread applications, a lot of efforts have been devoted towards the investigation of mechanical [5] and thermodynamic properties of Ni -Al alloys [6], including first-principles investigation of the influence of constitutional point defects on thermodynamic properties of B2-NiAl [7]. Phase stability and magnetism of Ni 3 Al (g 0 -phase) were studied by Xu et al [8] using the LMTO-method.…”

Section: Introductionmentioning

confidence: 99%

Ab initio phonon calculations for L12 Ni3Al and B2 NiAl

Isaev

Lichtenstein

Vekilov

et al. 2004

Solid State Communications

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Section: Introductionmentioning

confidence: 99%

Ab initio phonon calculations for L12 Ni3Al and B2 NiAl

Isaev

Lichtenstein

Vekilov

et al. 2004

Solid State Communications

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“…25 Finally, the LMTO-CPA technique has been used for the calculation of electronic and thermodynamic properties of disordered NiAl alloys. 26 In Ref. 27, the LMTO-CPA calculation results are presented for discussing the order-disorder transition in FeAl alloys.…”

Section: Introductionmentioning

confidence: 99%

Onset of magnetism inB2transition-metal aluminides

et al. 1999

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Ab initio calculation results for the electronic structure of disordered bcc Fe x Al 1Ϫx (0.4Ͻx Ͻ0.75), Co x Al 1Ϫx , and Ni x Al 1Ϫx (xϭ0.4;0.5;0.6) alloys near the 1:1 stoichiometry, as well as of the ordered B2 ͑FeAl, CoAl, NiAl͒ phases with point defects are presented. The calculations were performed using the coherent potential approximation within the Korringa-Kohn-Rostoker method for the disordered case and the tight-binding linear muffin-tin orbital method for the intermetallic compounds. We studied in particular the onset of magnetism in Fe-Al and Co-Al systems as a function of the defect structure. We found the appearance of large local magnetic moments associated with the transition metal ͑TM͒ antisite defect in FeAl and CoAl compounds, in agreement with the experimental findings. Moreover, we found that any vacancies on both sublattices enhance the magnetic moments via reducing the charge transfer to a TM atom. Disordered Fe-Al alloys are ferromagnetically ordered for the whole range of composition studied, whereas Co-Al becomes magnetic only for Co concentration у0.5. ͓S0163-1829͑99͒00910-8͔

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“…The success of the CPA is to a large extent associated with its formulation in the framework of the multiple scattering theory given by Györffy. 3 Combined with the Korringa-Kohn-Rostoker ͑KKR͒ basis set or the linear muffin-tin orbital ͑LMTO͒ basis set, the CPA has been used for calculations of bulk electronic structure, 4 ground state thermodynamic properties, [5][6][7][8][9][10][11][12][13][14][15] phase stabilities, [16][17][18][19][20][21] magnetic properties, [22][23][24][25][26][27][28][29] surface electronic structure, [30][31][32][33] segregations, [34][35][36][37] and many other characteristics of alloys.…”

Section: Introductionmentioning

confidence: 99%

Applicability of the coherent-potential approximation in the theory of random alloys

Abrikosov

Johansson

1998

Phys. Rev. B

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The applicability of the coherent-potential approximation ͑CPA͒ for the description of electronic properties of completely random alloys is investigated. This is done by calculating the density of states and the total energy for different systems and by comparing the results with those obtained for large supercells consisting of up to 320 atoms in the framework of the order-N locally self-consistent Green's function method. Thereby it is found that in the framework of the CPA one obtains a reliable description of the electronic structure of random alloys. The total energy of a completely disordered alloy can also be reliably estimated provided an appropriate account is given for the electrostatic contribution to the one-electron potential and energy. Therefore, we conclude that the CPA can be safely applied to study the influence of disorder on various properties of metallic alloys for which the muffin-tin or atomic sphere approximation is sufficient and the chemical contribution to the total energy dominates. ͓S0163-1829͑98͒03122-1͔

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The investigation of electronic and thermodynamic properties of disordered NiAl alloys

Cited by 8 publications

References 8 publications

Ab initio phonon calculations for L12 Ni3Al and B2 NiAl

Ab initio phonon calculations for L12 Ni3Al and B2 NiAl

Onset of magnetism inB2transition-metal aluminides

Applicability of the coherent-potential approximation in the theory of random alloys

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