On modifications of the well-known Hume-Rothery rules: Amorphous alloys as model systems

Stiehler, M.; Rauchhaupt, J.; Giegengack, U.; Häußler, P.

doi:10.1016/j.jnoncrysol.2007.01.052

Cited by 38 publications

(18 citation statements)

References 27 publications

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“…Hume-Rothery effects are found to become apparent for a wide variety of material/physical objects, such as for structurally complex alloy phases, quasicrystals and their approximants [28,29]. Liquid and amorphous metals may be ascertained to obey the Hume-Rothery rules [30,31]. Connecting chemical and physical viewpoints on Hume-Rothery electron-counting rules are considered in [32], on the classic example of gamma-brasses structure.…”

Section: Structure Stability and Correlation With Properties Within Tmentioning

confidence: 99%

Electronic Origin of the Orthorhombic Cmca Structure in Compressed Elements and Binary Alloys

Degtyareva

2013

Crystals

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Formation of the complex structure with 16 atoms in the orthorhombic cell, space group Cmca (Pearson symbol oC16), was experimentally found under high pressure in the alkali elements (K, Rb, Cs) and polyvalent elements of groups IV (Si, Ge) and V (Bi). Intermetallic phases with this structure form under pressure in binary Bi-based alloys (Bi-Sn, Bi-In, Bi-Pb). Stability of the Cmca-oC16 structure is analyzed within the nearly free-electron model in the frame of Fermi sphere-Brillouin zone interaction. A Brillouin-Jones zone formed by a group of strong diffraction reflections close to the Fermi sphere is the reason for the reduction of crystal energy and stabilization of the structure. This zone corresponds well to the four valence electrons in Si and Ge, and leads to assume an spd-hybridization for Bi. To explain the stabilization of this structure within the same model in alkali metals, that are monovalents at ambient conditions, a possibility of an overlap of the core, and valence band electrons at strong compression, is considered. The assumption of the increase in the number of valence electrons helps to understand sequences of complex structures in compressed alkali elements and unusual changes in their physical properties, such as electrical resistance and superconductivity.

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Section: Structure Stability and Correlation With Properties Within Tmentioning

confidence: 99%

Electronic Origin of the Orthorhombic Cmca Structure in Compressed Elements and Binary Alloys

Degtyareva

2013

Crystals

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“…The number of valence electrons per unit cluster formula e/u could be determined by e/u = (e/a)Z, with e/a = C i (e/a) i , C i and (e/a) i being the atomic fraction and the electron concentration of the i-th element. Here we adopted (e/a) Al = +3 and a composition dependent e/a assignment of TMs proposed by Stiehler et al [9], (e/a) TM = 1 − (100 − x)/x, x being the atomic percentage of TM in the binary Al-TM-3d alloys. Table. TABLE 24-electron formulae of Al-based QCs from the cluster-plus-glue-atom model.…”

Section: Introductionmentioning

confidence: 99%

Compositions of Al-Based Quasicrystals Interpreted by Cluster Formulae

Chen¹,

Qiang²,

Wang³

et al. 2014

Acta Phys. Pol. A

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It is known previously that bulk metallic glass compositions satisfy cluster formulae [cluster](glue atom)1,3 of 24 valence electrons as deduced from our cluster-resonance model. In the present work, it is further shown that compositions of Al-based binary and ternary quasicrystals are also explained by 24-electron cluster formulae of the types [icosahedron](glue atom)0,1, where the icosahedral cluster is identied from a corresponding crystalline approximant according to dense atomic packing and cluster isolation criteria, and the glue atom site is either vacant for an icosahedral quasicrystal or equal to one for a decagonal quasicrystal. Ternary quasicrystals are formulated with the same formulae as their basic binary ones but the icosahedron shell sites are substituted by third elements. The 24-electron cluster formulae are then the chemical and electronic structural units of quasicrystals, mimicking the molecular formulae of chemical substances.

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“…This requirement is fulfilled for AlNi alloys. The Debye temperatures are of the order 450 K. The electron densities have been measured by Stiehler et al [31,32] and the velocities of sound have been derived directly from MD simulations of a shock wave running through the samples. Finally, the optical properties of the materials are needed.…”

Section: Electronic and Optical Parametersmentioning

confidence: 99%

Laser ablation of Al–Ni alloys and multilayers

et al. 2016

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Laser ablation of Al-Ni alloys and multilayers has been studied by molecular dynamics simulations. The method was combined with a two-temperature model to describe the interaction between the laser beam, the electrons, and the atoms. As a first step, electronic parameters for the alloys had to be found and the model developed originally for pure metals had to be generalized to multilayers. The modifications were verified by computing melting depths and ablation thresholds for pure Al and Ni.Here known data could be reproduced. The improved model was applied to the alloys Al 3 Ni, AlNi and AlNi 3 . While melting depths and ablation thresholds for AlNi behave unspectacular, sharp drops at high fluences are observed for Al 3 Ni and AlNi 3 . In both cases, the reason is a change in ablation mechanism from phase explosion to vaporization. Furthermore, a phase transition occurs in Al 3 Ni. Finally, Al layers of various thicknesses on a Ni substrate have been simulated. Above threshold, 8 nm Al films are ablated as a whole while 24 nm Al films are only partially removed. Below threshold, alloying with a mixture gradient has been observed in the thin layer system.

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On modifications of the well-known Hume-Rothery rules: Amorphous alloys as model systems

Cited by 38 publications

References 27 publications

Electronic Origin of the Orthorhombic Cmca Structure in Compressed Elements and Binary Alloys

Electronic Origin of the Orthorhombic Cmca Structure in Compressed Elements and Binary Alloys

Compositions of Al-Based Quasicrystals Interpreted by Cluster Formulae

Laser ablation of Al–Ni alloys and multilayers

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