Role of quantum ion dynamics in the melting of lithium

Elatresh, Sabri; Bonev, Stanimir; Gregoryanz, Eugene; Ashcroft, N. W.

doi:10.1103/physrevb.94.104107

Cited by 14 publications

(12 citation statements)

References 39 publications

(39 reference statements)

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“…Tamblyn et al [21] finds a minimum between 250 K and 300 K at 65 GPa, while Hernández et al [22] finds the slope remains negative to 50 GPa where they report a melting temperature of 270 K. Both are in closer agreement with the experimental results obtained via resistivity measurements [14]. However, Elatresh et al [23] find much closer agreement with the melting curve of Guillaume et al with melting predicted around 200 K between 40 GPa and 60 GPa when quantum corrections are included.…”

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confidence: 58%

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High-Pressure Melt Curve and Phase Diagram of Lithium

et al. 2019

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We investigate the phase diagram of lithium at temperatures of 200 K to 400 K, to pressures over 100 GPa using X-ray diffraction in diamond anvil cells, covering the region in which the melting curve is disputed. To overcome degradation of the diamond anvils by dense lithium we utilize a rapid compression scheme taking advantage of the high flux available at modern synchrotrons. Our results show the hR1 and cI16 phases to be stable to higher temperature than previously reported. The melting minima of lithium is found to be close to room temperature between 40 GPa and 60 GPa, below which the solid is crystalline. Analysis of the stability fields of the cI16 and oC88 phases suggest the existence of a triple point between these and an undetermined solid phase at 60 GPa between 220 K and 255 K.

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supporting

confidence: 58%

“…This minimum is accompanied by the onset of complex, low symmetry phases [19,20]. Such low symmetry phases have been observed in lithium [8], but the temperature of the melting minimum and role of quantum effects therein remain disputed [8,14,[21][22][23].…”

mentioning

confidence: 99%

High-Pressure Melt Curve and Phase Diagram of Lithium

et al. 2019

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“…A minimum of the melting curve is reached at 50 GPa in the semi-metallic cI16 phase, with a cold melting point as low as 190 K 8 , the lowest one among all known materials at this pressure range. The role of quantum ion dynamics in lithium is evident, considering which the accurate theoretical value of melting temperature was obtained as well 10 .…”

Section: Introductionmentioning

confidence: 94%

Optical properties of dense lithium in electride phases by first-principles calculations

Zheng¹,

Geng²,

Sun³

et al. 2018

Sci Rep

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The metal-semiconductor-metal transition in dense lithium is considered as an archetype of interplay between interstitial electron localization and delocalization induced by compression, which leads to exotic electride phases. In this work, the dynamic dielectric response and optical properties of the high-pressure electride phases of cI16, oC40 and oC24 in lithium spanning a wide pressure range from 40 to 200 GPa by first-principles calculations are reported. Both interband and intraband contribution to the dielectric function are deliberately treated with the linear response theory. One intraband and two interband plasmons in cI16 at 70 GPa induced by a structural distortion at 2.1, 4.1, and 7.7 eV are discovered, which make the reflectivity of this weak metallic phase abnormally lower than the insulating phase oC40 at the corresponding frequencies. More strikingly, oC24 as a reentrant metallic phase with higher conductivity becomes more transparent than oC40 in infrared and visible light range due to its unique electronic structure around Fermi surface. An intriguing reflectivity anisotropy in both oC40 and oC24 is predicted, with the former being strong enough for experimental detection within the spectrum up to 10 eV. The important role of interstitial localized electrons is highlighted, revealing diversity and rich physics in electrides.

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“…A further question -and limitation of the Born-Oppenheimer approximation in Molecular Dynamics calculations -is the role of quantum behaviour in the dynamics of lighter nuclei. Recent work on the melting of bulk lithium under extreme conditions (pressures of 40-60 GPa) have demonstrated significant quantum effects, and these may be non-negligible for a range of other systems, under less extreme conditions [95].…”

Section: The Effect Of Electronic Structure In Nanoalloysmentioning

confidence: 99%

Cluster melting: new, limiting, and liminal phenomena

Gaston

2018

Advances in Physics: X

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The thermodynamic behaviour of clusters and nanoscale structures is both a challenge to the statistical basis of the theory, and of paramount importance to experiment. In this review, the competing influences that determine the melting temperature and behaviour of small atomic clusters is discussed, with reference to both experiment and theory. The liminal spaces between solid and liquid, the non-scaling and scaling regimes, and the metallic and non-metallic states are discussed, and presented as a primary cause of the emergence of new phenomena. Particular emphasis is given to recent theoretical work that combines each of these liminal regions and enables, through first principles calculations of dynamic atomic interactions in Born Oppenheimer molecular dynamics, the explanation of greater than bulk melting temperatures in certain atomic cluster systems. Some perspective is also given on the important questions in nanoscale thermodynamics that remain to be addressed. ARTICLE HISTORY

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Role of quantum ion dynamics in the melting of lithium

Cited by 14 publications

References 39 publications

High-Pressure Melt Curve and Phase Diagram of Lithium

High-Pressure Melt Curve and Phase Diagram of Lithium

Optical properties of dense lithium in electride phases by first-principles calculations

Cluster melting: new, limiting, and liminal phenomena

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