Short range order in liquid pnictides

Mayo, Martin; Yahel, Eyal; Greenberg, Yakov; Makov, Guy

doi:10.1088/0953-8984/25/50/505102

Cited by 23 publications

(33 citation statements)

References 51 publications

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“…Peierls distortion in liquid Bi has been expected by detailed analysis of the average structure [1]. Such a picture was strongly supported by atomic configurations obtained by AIMD simulations AIMD [7], and primitive analysis for the flat-topped dispersion curve confirmed by the present IXS results.…”

Section: Conclusion and Future Perspectivesupporting

confidence: 85%

“…Bi belongs to the same group as As in the periodic table of elements, and the local structure of liquid Bi has been discussed from a view-point of the Peierls distortion [1]. The Peierls distortion is realized in a A7 crystalline structure type comprising three short and three long bonds in a distorted simple cubic lattice to gain the electronic energy.…”

Section: Introductionmentioning

confidence: 99%

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Asymmetrical bonding in liquid Bi disentangled by inelastic X-ray scattering

et al. 2017

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Abstract. The structure of liquid Bi has been debated in relationship with the Peierls distortion, as crystalline Bi takes A7 structure. A recent ab initio molecular dynamics simulation for liquid Bi predicted a flat-topped profile of the acoustic dispersion curve. To confirm the prediction, we have carried out inelastic x-ray scattering (IXS) for liquid Bi. The dynamic structure factor obtained by the IXS exhibits a distinct inelastic excitation of the longitudinal acoustic mode up to 14 nm −1 and the dispersion curve of the excitation energy obtained by the memory function analysis becomes a flat-topped one. We found that a linear chain model including the interatomic interaction with the second nearest neighbors can explain the flat-topped profile. The result suggests that the anomalous dispersion curve in liquid Bi arises from local anisotropy related to the Peierls distortion in the crystalline phase. .

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Section: Conclusion and Future Perspectivesupporting

confidence: 85%

Section: Introductionmentioning

confidence: 99%

Asymmetrical bonding in liquid Bi disentangled by inelastic X-ray scattering

et al. 2017

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“…The maxima of the nearest neighbor distributions at all temperatures (3.06-3.08 Å) are close to the nearest neighbor separation in crystalline Bi (3.072 Å) and the most common bond length in the clusters (3.06 Å). Furthermore, distributions 4-6 are still below 4.0 Å and show a smaller shift and narrower distributions than more distant neighbors (7)(8)(9)(10)(11)(12).…”

Section: A Structure Factor Pair Distribution Function and Near-nementioning

confidence: 90%

“…This mechanism, often referred to today as a "Peierls instability," 10 has been invoked in discussions of the structures of group 15 liquids, all of which are characterized by a short-range order similar to that of the underlying A7 structure. 11 Elemental liquids of the heavier members of the group (P to Bi) show unexpected features in the P − T phase diagram, including liquid-liquid phase transitions and variations in the melting curve. At high T and P, phosphorus shows a transition between molecular and polymeric phases.…”

Section: Introductionmentioning

confidence: 99%

Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

Akola

Atodiresei

Kalikka

et al. 2014

The Journal of Chemical Physics

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Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature J. Chem. Phys. 130, 194505 (2009) Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristic in both liquid and clusters, the number of large voids and the total cavity volume is much larger in the liquid at 1023 K, with larger local concentration variations. The inclusion of spin-orbit coupling results in a lowering of the cohesive energies in Bi n clusters of 0.3-0.5 eV/atom. © 2014 AIP Publishing LLC.

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“…This approach dates back to the early 20th century and several variants have been proposed over the years which are simple and possibly provide physical insight as proposed by Prins and Petersen 26 and emphasized by Frenkel. 27 The QCM has been recently shown to successfully reproduce the RDF of simple elemental liquids such as Ar and Cu 28 as well anomalous elemental liquids of columns IV and V 29,30 respectively and is commonly applied to identify the "structural" order in liquids, e.g., Ref. 31.…”

Section: Introductionmentioning

confidence: 99%

Evolution of short range order in Ar: Liquid to glass and solid transitions–A computational study

Shor

Yahel²,

Makov

2018

AIP Advances

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Evolution of short range order in Ar:Liquid to glass and solid transitions-A computational study The evolution of the short range order (SRO) as a function of temperature in a Lennard-Jones model liquid with Ar parameters was determined and juxtaposed with thermodynamic and kinetic properties obtained as the liquid was cooled (heated) and transformed between crystalline solid or glassy states and an undercooled liquid. The Lennard-Jones system was studied by non-equilibrium molecular dynamics simulations of large supercells (approximately 20000 atoms) rapidly cooled or heated at selected quenching rates and at constant pressure. The liquid to solid transition was identified by discontinuities in the atomic volume and molar enthalpy; the glass transition temperature range was identified from the temperature dependence of the self-diffusion. The SRO was studied within the quasi-crystalline model (QCM) framework and compared with the Steinhardt bond order parameters. Within the QCM it was found that the SRO evolves from a bcc-like order in the liquid through a bct-like short range order (c/a=1.2) in the supercooled liquid which persists into the glass and finally to a fcc-like ordering in the crystalline solid.

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Short range order in liquid pnictides

Cited by 23 publications

References 51 publications

Asymmetrical bonding in liquid Bi disentangled by inelastic X-ray scattering

Asymmetrical bonding in liquid Bi disentangled by inelastic X-ray scattering

Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

Evolution of short range order in Ar: Liquid to glass and solid transitions–A computational study

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