Bulk and surface vibrational modes in NiAl

Mostoller, Mark; Nicklow, R. M.; Zehner, D. M.; Lui, S.-C.; Mundenar, J.M.; Plummer, E. W.

doi:10.1103/physrevb.40.2856

Cited by 60 publications

(30 citation statements)

References 50 publications

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“…Due to the symmetry, the distinct number of branches is reduced along the principal symmetry directions G−X and M−R−G in the B2 phase. For NiAl, the phonon dispersions along the paths G−X and R−G−M are in good agreement with those from the inelastic neutron scattering measurement [33] (see Fig. 1a).…”

Section: Resultssupporting

confidence: 80%

Thermodynamic Properties of MgSc and AlSc from First-Principles Phonon Calculations

Wang

et al. 2012

Int J Thermophys

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The thermodynamic properties of intermetallic compounds MgSc and AlSc with CsCl-type B2 structure have been studied by performing density functional theory and density functional perturbation theory within the quasi-harmonic approximation in comparison with NiAl. The linear thermal expansion of the lattice, coefficients of thermal expansion, isothermal bulk modulus, phonon dispersions, phonon density of states, and specific heat capacities at constant volume and constant pressure have been obtained. Comparisons have been made with available experimental data and the results of previous calculations, and good agreement has been obtained. Our results show that the thermal expansion of MgSc is larger than that of AlSc.

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Section: Resultssupporting

confidence: 80%

Thermodynamic Properties of MgSc and AlSc from First-Principles Phonon Calculations

Wang

et al. 2012

Int J Thermophys

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“…The phonon DOS is found to extend up to 14 THz, a high value compared to that obtained in other nickel aluminides [7,8,10]. The DOS also appears rather homogeneous, with no gap (only two slightly depleted zones being visible around 7 and 12 THz), in contrast with well established experimental [7,8] and calculation [10] results demonstrating the existence of a gap in Ni-rich NiAl and Ni 3 Al. This homogeneity may reflect the complex crystallographic cementite structure of the compound (containing a large amount of neighbour shells with close distances), recalling that of a disordered compound.…”

contrasting

confidence: 54%

“…However, such frequencies are also surprisingly detected in Nirich alloys containing interstitial Ni, which suggests a Niinduced stiff coupling of Al atoms. defect studies, the overall bulk phonon properties of Ni 3 Al (ordered or disordered) and NiAl were also explored, either by experimental methods (neutron scattering) [7,8] or by atomic-scale simulations relying on EAM potentials [9] or on density functional theory [10]. In particular, these works pointed out the correlation between the occurrence of high-frequency optical modes and the existence of a tightly bonded Al sublattice, absent in the disordered phases.…”

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confidence: 99%

Point defect phonons in intermetallics: NiAl₃ by atomic‐scale simulation

Tingaud

Besson

2009

Phys. Status Solidi (c)

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Investigating the influence of phonons on the point defect properties of D011 NiAl3 by means of an embedded‐atom potential, the present work demonstrates the importance of this factor, responsible for a large enhancement of the amounts of Al intrinsic and Ni interstitial defects, hence a complete change in the expected point defect structure of the compound, with possible consequences on matter diffusion. Moreover, new eigenfrequencies, above the DOS of the perfect crystal, are obtained around isolated Al interstitials and antisites, confirming the role of extra Al‐Al bonds in the rise of upper frequencies, a feature already noted in Ni3Al. However, such frequencies are also surprisingly detected in Ni‐rich alloys containing interstitial Ni, which suggests a Ni‐induced stiff coupling of Al atoms. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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“…These results can be summarized as: (1) The high value of found for Be(0001) is primarily a result of the electrons in the surface state coupling to the low energy surface RW; (2) The two low energy features observed in the ELF cannot be explained by the surface phonon spectra [12,25] or in fact by a calculation of the ELF [25]. These peaks must result from -dependent EPC [7,38], which is indicated by the measured change in the phonon linewidth [14].…”

Section: Introductionmentioning

confidence: 99%

“…The degree of localization of surface phonons or surface states will depend upon the nature of the mode -its energy and wave vector. For example, a zone center Rayleigh wave (RW) penetrates very deep into the bulk while the zone boundary RW can be localized at the surface [14]. The depth penetration of a surface state depends upon how far it is removed from closest bulk band edge [11].…”

Section: Introductionmentioning

confidence: 99%

Electron-phonon coupling in a system with broken symmetry: Surface ofBe(0001)

Chien

et al. 2015

Phys. Rev. B

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The momentum-resolved Eliashberg function (ELF), , , for the Be(0001) zone-center surface state was extracted from the high-quality angle-resolved photoemission spectroscopy (ARPES) data at the Fermi energy in the Γ direction, displaying ten peaks. A comparison of the peaks in the ELF to the bulk phonon density of states (DOS) and the bulk and surface phonon dispersion allows for an identification of the origin of all but two of the peaks. The five high energy peaks (> 52 meV) are associated with the coupling of the surface state to bulk phonon modes. The peaks at 44.5 meV and at 49.0 meV have contributions from both the bulk and surface phonons. The most intense peak at 37.5 meV is evidently having contribution from EPC of the surface state to the surface Rayleigh phonon mode. Surprisingly, the two lowest energy modes, which must be associated with surface Rayleigh phonon, cannot be attributed to a high phonon DOS at the surface nor to any Fermi surface nesting. After detail analysis, the three lowest energy peaks are associated with momentum dependence in the EPC matrix, reflected in the phonon line-width changes. As a result of the broken symmetry at the surface, coupling of the initial surface state due to the presence of the surface phonons contributes ~48.5±12.5% of the spectral weight in the ELF and ~6 6.5±10.5% to the mass enhancement ( ).

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Bulk and surface vibrational modes in NiAl

Cited by 60 publications

References 50 publications

Thermodynamic Properties of MgSc and AlSc from First-Principles Phonon Calculations

Thermodynamic Properties of MgSc and AlSc from First-Principles Phonon Calculations

Point defect phonons in intermetallics: NiAl₃ by atomic‐scale simulation

Electron-phonon coupling in a system with broken symmetry: Surface ofBe(0001)

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Bulk and surface vibrational modes in NiAl

Cited by 60 publications

References 50 publications

Thermodynamic Properties of MgSc and AlSc from First-Principles Phonon Calculations

Thermodynamic Properties of MgSc and AlSc from First-Principles Phonon Calculations

Point defect phonons in intermetallics: NiAl3 by atomic‐scale simulation

Electron-phonon coupling in a system with broken symmetry: Surface ofBe(0001)

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Point defect phonons in intermetallics: NiAl₃ by atomic‐scale simulation