Total and Partial Interference Functions, Radial Atomic Distributions, and Electrical Resistivities for Liquid Indium and Liquid Gallium-Indium Alloys

Vahvaselkä, K S

doi:10.1002/pssa.2210720126

Cited by 8 publications

(3 citation statements)

References 21 publications

(5 reference statements)

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“…A similar trend of Q 1 ( x In ), r 1 ( x In ), and CN avg ( x In ) was also reported by Gebhardt and Vahvaselkä, who observed the change in slope around 50 at. % In and 30 at.…”

Section: Resultssupporting

confidence: 86%

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Local Order in Liquid Gallium–Indium Alloys

Amon,

Chater,

Vaughan

et al. 2023

J. Phys. Chem. C

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Liquid metals such as eutectic Ga−In alloys have low melting points and low toxicity and are used in catalysis and micro-robotics. This study investigates the local atomic structure of liquid gallium-indium alloys by a combination of density measurements, diffraction data, and Monte-Carlo simulation via the empirical potential structure refinement approach. A high-Q shoulder observed in liquid Ga is related to structural rearrangements in the second coordination shell. Structure analysis found coordination environments close to a random distribution for eutectic Ga−In alloy, while electronic effects appear to dominate the mixing enthalpy.

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“…A similar trend of Q 1 ( x In ), r 1 ( x In ), and CN avg ( x In ) was also reported by Gebhardt and Vahvaselkä, who observed the change in slope around 50 at. % In and 30 at.…”

Section: Resultssupporting

confidence: 86%

“…The static structure factor S ( Q ) for liquid indium at 200 °C ( Figure S4 ) does not display a high- Q shoulder on the first diffraction peak (cf. ref ( 54 )), but is well described by the Percus–Yevick structure factor for a hard-sphere liquid with radius σ = 1.476 Å and packing fraction φ = 0.42. 61 − 63…”

Section: Resultsmentioning

confidence: 98%

Local Order in Liquid Gallium–Indium Alloys

Amon,

Chater,

Vaughan

et al. 2023

J. Phys. Chem. C

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“…The function F (q) is also known as total reduced interference function. 110,111 The static atomic structure factor S(q) is experimentally accessible by various diffraction techniques (electron, x ray, or neutron diffraction, depending on the type of the manufactured sample).…”

Section: B Characterization Of Amorphous Materialsmentioning

confidence: 99%

Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2

et al. 2012

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We have investigated the structural and electronic properties as well as the linear optical response of amorphous TiO 2 within density functional theory and a numerically efficient density functional based tight-binding approach as well as many-body perturbation theory. The disordered TiO 2 phase is modeled by molecular dynamics. The equivalence to experimentally characterized amorphous phases is demonstrated by atomic structure factors and radial pair-distribution functions. By density functional theory calculations, using both the semilocal Perdew-Burke-Ernzerhof functional and the nonlocal Heyd-Scuseria-Ernzerhof screened hybrid functional, the electronic energy gap is found to be larger than in the crystalline TiO 2 phases rutile and brookite but close to the anatase band gap. The quasiparticle energy gap of amorphous TiO 2 is determined to be 3.7 eV, while the optical gap is estimated to 3.5 eV. The disorder-induced formation of localized electronic states has been analyzed by the information entropy of the charge density distributions. The frequency-dependent optical constants, calculated from the complex dielectric function, have been determined in independent particle approximation. Besides similar absorption characteristics between the most common crystalline phases and amorphous TiO 2 , we find distinct differences in the optical spectra in the energy region between 5 eV and 8 eV. These differences can be assigned to the loss of symmetry in the local atomic structure of the disordered material. While the composition of the crystalline phases rutile, anatase, and brookite is well described by periodic arrangements of distorted TiO 6 octahedra building blocks, the amorphous phase is characterized by partial loss of this octahedral coordination and the disorder-induced formation of under-and over-coordinated Ti ions. This leads to the absence of the characteristic crystal-field splitting of unoccupied Ti 3d states into e g and t 2g like subbands. The optical characteristics of the amorphous phase are interpreted as a superposition of optical transitions that reflect the various local symmetries of the manifold of synthesizable crystalline TiO 2 phases. The linear optical properties, calculated within the independent-particle approximation, are found to be in good agreement with the available experimental data.

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An X-ray investigation of structural properties and electrical resistivities of liquid Al, liquid Cu, and liquid AlCu alloys

Vahvaselkä

1984

Phys. Stat. Sol. (a)

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X‐ray scattering intensities are measured for nine liquid AlCu alloys with a θ–θ‐diffractometer using a solid state detector. The interference functions calculated from the scattering data, as well as radial interatomic distances and average coordination numbers, obtained from a radial distribution analysis, are considered as functions of the atomic fraction of Cu. The results show clearly that liquid AlCu alloys are of compound type. The interference functions are used together with electron‐ion pseudopotentials for the calculation of electrical resistivity of liquid Al and Cu and liquid AlCu alloys. The resulting resistivity as a function of atomic concentration of Cu agrees with experimentally measured values and is consistent with those of other polyvalent alloys of Cu.

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Total and Partial Interference Functions, Radial Atomic Distributions, and Electrical Resistivities for Liquid Indium and Liquid Gallium-Indium Alloys

Cited by 8 publications

References 21 publications

Local Order in Liquid Gallium–Indium Alloys

Local Order in Liquid Gallium–Indium Alloys

Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO2

An X-ray investigation of structural properties and electrical resistivities of liquid Al, liquid Cu, and liquid AlCu alloys

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