First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds

Liang, Yongfeng; Shang, Shun‐Li; Wang, J.; Wang, Y.; Ye, F.; Lin, Jianwei; Chen, G.L.; Liu, Zhe

doi:10.1016/j.intermet.2011.04.009

Cited by 43 publications

(27 citation statements)

References 77 publications

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“…The phonon calculations for bulk crystal were performed in a 2 × 2 × 2 supercell containing 128 atoms with periodic boundary conditions. The obtained phonon frequencies [37] are in very good agreement with the results from inelastic neutron scattering experiment [49] and earlier ab initio calculations [50,51].…”

supporting

confidence: 84%

Lattice dynamics of epitaxial strain-free interfaces

et al. 2018

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We report a systematic lattice dynamics study of the technologically important Fe 3 Si/GaAs heterostructure for Fe 3 Si layer thicknesses of 3, 6, 8, and 36 monolayers. The Fe-partial phonon density of states obtained by nuclear inelastic scattering exhibits up to a twofold enhancement of the low-energy phonon states compared to the bulk material for layer thicknesses of 8 monolayers and below. First-principles calculations explain the observed effect by interface-specific phonon states originating from the significantly reduced atomic force constants and allow for achieving a comprehensive understanding of the lattice dynamics of epitaxial strain-free interfaces.

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confidence: 84%

Lattice dynamics of epitaxial strain-free interfaces

et al. 2018

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“…Fe-Si binary alloys form a group of intermetallic compounds interesting for magnetic, optical and thermoelectric applications [1,2]. For example, β-F eSi 2 is a semiconductor material with a band-gap of about 0.87 eV suitable for optoelectronic technology [3].…”

Section: Introductionmentioning

confidence: 99%

Fabrication of FeSi and Fe3Si compounds by electron beam induced mixing of [Fe/Si]2 and [Fe3/Si]2 multilayers grown by focused electron beam induced deposition

Porrati

Sachser

Gazzadi

et al. 2016

Journal of Applied Physics

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Fe-Si binary compounds have been fabricated by focused electron beam induced deposition by the alternating use of iron pentacarbonyl, F e(CO) 5 , and neopentasilane, Si 5 H 12 as precursor gases. The fabrication procedure consisted in preparing multilayer structures which were treated by low-energy electron irradiation and annealing to induce atomic species intermixing. In this way we are able to fabricate F eSi and F e 3 Si binary compounds from [F e/Si] 2 and [F e 3 /Si] 2 multilayers, as shown by transmission electron microscopy investigations. This fabrication procedure is useful to obtain nanostructured binary alloys from precursors which compete for adsorption sites during growth and, therefore, cannot be used simultaneously.

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“…Fe 3 Si is one of three stable phases (Fe 3 Si, FeSi, and β-FeSi 2 ) in the Fe-Si system at high temperature. 27,28 As shown in Figure 4, gloss white, black and gray substances could be clearly observed in the SZZCCS samples sintered at 1450-1550°C, and gloss white particles were uniformly distributed on the black matrix. The mean grain size increased with increasing temperature.…”

Section: Oxidation Characteristicsmentioning

confidence: 88%