Evidence for a temperature-driven structural transformation in liquid bismuth

Greenberg, Yakov; Yahel, Eyal; Caspi, E. N.; Benmore, C. J.; Beuneu, B.; Dariel, M.P.; Makov, Guy

doi:10.1209/0295-5075/86/36004

Cited by 68 publications

(98 citation statements)

References 37 publications

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“…S5 displays obtained structural factors, S(q), of Bi liquid at 2 and 4 GPa up to 2,000 K. On heating to 1,050 K, all S(q) data contain a well-resolved small peak (q1 ) around 2.9Å −1 (corresponding to an interatomic spacing of ∼2.2Å) on the high-q side of the first sharp diffraction peak (FSDP) near 2.5Å −1 . This small peak has been observed in previous structural studies on Bi liquid at ambient pressure as a shoulder next to the FSDP (7,35,36). At 2 GPa, the small peak shifts on heating toward lower q, with diminishing intensity, until about 1,500 K, where it merges into the tail of the FSDP, becoming nonresolvable (Fig.…”

Section: Physicssupporting

confidence: 78%

Deep melting reveals liquid structural memory and anomalous ferromagnetism in bismuth

Shu

Wang

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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As an archetypal semimetal with complex and anisotropic Fermi surface and unusual electric properties (e.g., high electrical resistance, large magnetoresistance, and giant Hall effect), bismuth (Bi) has played a critical role in metal physics. In general, Bi displays diamagnetism with a high volumetric susceptibility (∼10 −4 ). Here, we report unusual ferromagnetism in bulk Bi samples recovered from a molten state at pressures of 1.4-2.5 GPa and temperatures above ∼1,250 K. The ferromagnetism is associated with a surprising structural memory effect in the molten state. On heating, low-temperature Bi liquid (L) transforms to a more randomly disordered high-temperature liquid (L ) around 1,250 K. By cooling from above 1,250 K, certain structural characteristics of liquid L are preserved in L. Bi clusters with characteristics of the liquid L motifs are further preserved through solidification into the Bi-II phase across the pressure-independent melting curve, which may be responsible for the observed ferromagnetism.bismuth | high pressure | ferromagnetism | melt structure B ismuth (Bi) has played important roles in metal and condensed matter physics. The extremely low carrier density of Bi allows quantum limits of the Landau level to be studied under high magnetic field (1) and quantum size effects to be observed at ∼100-nm length scale (2). At ambient condition, Bi is known to crystallize in the rhombohedral A-7 type structure (space group R-3m, D 5 3d ), with the primitive unit cell containing two atoms at positions (u, u, u) and (−u, −u, −u). Each atom has three equidistant nearest neighbors tightly bonded at a distance of ∼3.062Å (3). The Bi4 motifs form puckered bilayers ( Fig. S1A) with a thickness of 1.59Å stacked along the rhombohedral [111] direction. The distance between adjacent bilayers is 2.35Å (4), slightly smaller than the next nearest distance of 3.512Å (5). Each atom's next nearest neighbors are in the adjacent bilayers, and the bonding within each bilayer is much stronger than the interbilayer bonding. As such, Bi exhibits rather complex interatomic binding, with coexisting covalent (within the bilayers), metallic, and weaker van der Waals-like (between bilayers) bonding (4).The phase diagram of Bi is rich and complex ( Fig. 1). At ambient pressure, Bi melts at 544 K (6) with a liquid-liquid transition at 1,010 K (7). With increasing pressure, Bi undergoes structural transitions in both solid and liquid states. The A-7 structured Bi-I phase transforms successively into the monoclinic (Bi-II), incommensurate host-guest (Bi-III), and body-centered cubic (Bi-V) phases (8-10) with increasing pressure to ∼6 GPa. On pressure release, these high-pressure metallic crystalline phases are unstable and revert to the Bi-I phase. Below ∼1.6 GPa, the melting temperature of Bi-I decreases with increasing pressure, a behavior similar to that of ice. Between 1.6 and 2.4 GPa (11), the solid just below melting is the Bi-II phase, which has a similar bilayer structure to that of Bi-I, except that the distance betwe...

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Section: Physicssupporting

confidence: 78%

Deep melting reveals liquid structural memory and anomalous ferromagnetism in bismuth

Shu

Wang

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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“…This feature is much broader than for lighter pnictogens (in particular Sb), and the absence of a well-defined first minimum complicates the analysis of coordination numbers. Also shown are the experimental (ND) results of Greenberg et al 15 The calculations reproduce the weak shoulder in S(Q) on the high-Q side of the first peak. Although the temperatures of the two sets of data are not identical, the agreement between theory and experiment is very encouraging.…”

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

confidence: 83%

“…Although the pair distribution functions show significant scatter, 14 there is clear evidence of a temperature-driven structural phase transition at 1013 K. 15 Inelastic neutron scattering (INS) measurements of the dynamical structure factor S(Q, ω) near the melting point of Bi show evidence of collective density excitations. 16,17 Bi + n cations 18 have been identified mass spectroscopically to n > 40, and photofragmentation of small Bi cluster cations has been observed.…”

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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“…3) [2][3][4], in contrast to a symmetrical profile of simple liquid metals. The origin of the shoulder in S (Q) of liquid Bi was theoretically studied and it was found that an effective pair potential with a ridge in the repulsive component could reproduce the shoulder [5,6].…”

Section: Introductionmentioning

confidence: 98%

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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Evidence for a temperature-driven structural transformation in liquid bismuth

Cited by 68 publications

References 37 publications

Deep melting reveals liquid structural memory and anomalous ferromagnetism in bismuth

Deep melting reveals liquid structural memory and anomalous ferromagnetism in bismuth

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

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

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