Density functional study of structure and dynamics in liquid antimony and Sb<i>n</i> clusters

Jones, R.; Ahlstedt, O.; Akola, Jaakko; Ropo, M.

doi:10.1063/1.4983219

Cited by 15 publications

(20 citation statements)

References 91 publications

(126 reference statements)

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“…Here, information on the kinetics of pure Sb could not be obtained due to its extreme tendency to crystallize. Ab initio molecular dynamics (AIMD) simulations based on density functional theory (DFT) have shown that pure Sb can crystallize very rapidly in the presence of crystalline Sb boundaries, with an extremely high growth velocity of ≈36 m s −1 at T = 600 K . Such a crystallization speed is much greater than that of Ge 2 Sb 2 Te 5 .…”

Section: The Local Structural Motifs In Amorphous Sb In15sb85 and Gmentioning

confidence: 99%

Local Structural Origin of the Crystallization Tendency of Pure and Alloyed Sb

Ronneberger

Chen

Zhang

et al. 2018

Physica Rapid Research Ltrs

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Phase change materials are highly important for technological applications in data storage. This work is focused on the family of phase-change materials comprising antimony alloys. The crystallization of amorphous models of Sb, Ge 15 Sb 85 , and In 15 Sb 85 generated by simulated quenching from the melt is investigated. The structural properties of these alloys are also analyzed and their crystallization kinetics is elucidated in terms of the local structural motifs.

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Section: The Local Structural Motifs In Amorphous Sb In15sb85 and Gmentioning

confidence: 99%

Local Structural Origin of the Crystallization Tendency of Pure and Alloyed Sb

Ronneberger

Chen

Zhang

et al. 2018

Physica Rapid Research Ltrs

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“…We compare with experimental results, particularly quasielastic and inelastic neutron scattering [49][50][51] and inelastic x-ray scattering (IXS) [52], which provide information about collective excitations. The DF/MD method was used previously to study liquid Te [47], Bi [53], and Sb [54], and details are given in [53]. In Sec.…”

Section: Introductionmentioning

confidence: 99%

Density functional and classical simulations of liquid and glassy selenium

et al. 2020

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Molecular dynamics simulations of liquid and glassy selenium have been carried out using density functional (400-773 K, 600 atoms) and classical force field (290-500 K, 5488 atoms) methods. Structural features (structure factors, pair distribution functions, bond lengths, bond and dihedral angles, cavities) and dynamical properties (diffusion coefficients, power spectra, sound velocity, collective excitations, bond lifetimes) agree well with experimental data where available. The structures are predominantly chainlike, with a small fraction of rings with a range of sizes, and large cavity volumes lead to flexible chains. It is striking that the density functional simulations show very few Se 8 rings at 600 K and below.

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“…TOFMS does not provide direct structural information and thus it is difficult to elucidate the structure of the generated clusters from the mass spectra itself. On the other hand, the structures of many gallium 42–45 , antimony 46–48 , and selenium 49,50 clusters are known. Apart from the aforementioned structures, only a few structures of the binary gallium selenide and antimony selenide clusters have been reported 51,52 .…”

Section: Resultsmentioning

confidence: 99%

Mass spectrometric investigation of amorphous Ga-Sb-Se thin films

Mawale

Halenkovič

Bouška

et al. 2019

Sci Rep

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Amorphous chalcogenide thin films are widely studied due to their enhanced properties and extensive applications. Here, we have studied amorphous Ga-Sb-Se chalcogenide thin films prepared by magnetron co-sputtering, via laser ablation quadrupole ion trap time-of-flight mass spectrometry. Furthermore, the stoichiometry of the generated clusters was determined which gives information about individual species present in the plasma plume originating from the interaction of amorphous chalcogenides with high energy laser pulses. Seven different compositions of thin films (Ga content 7.6–31.7 at. %, Sb content 5.2–31.2 at. %, Se content 61.2–63.3 at. %) were studied and in each case about ~50 different clusters were identified in positive and ~20–30 clusters in negative ion mode. Assuming that polymers can influence the laser desorption (laser ablation) process, we have used parafilm as a material to reduce the destruction of the amorphous network structure and/or promote the laser ablation synthesis of heavier species from those of lower mass. In this case, many new and higher mass clusters were identified. The maximum number of (40) new clusters was detected for the Ga-Sb-Se thin film containing the highest amount of antimony (31.2 at. %). This approach opens new possibilities for laser desorption ionization/laser ablation study of other materials. Finally, for selected binary and ternary clusters, their structure was calculated by using density functional theory optimization procedure.

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Density functional study of structure and dynamics in liquid antimony and Sbn clusters

Cited by 15 publications

References 91 publications

Local Structural Origin of the Crystallization Tendency of Pure and Alloyed Sb

Local Structural Origin of the Crystallization Tendency of Pure and Alloyed Sb

Density functional and classical simulations of liquid and glassy selenium

Mass spectrometric investigation of amorphous Ga-Sb-Se thin films

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