Order–disorder transition in monoclinic sulfur: a precise structural study by high-resolution neutron powder diffraction

David, William I. F.; Ibberson, R. M.; Cox, S. F. J.; Wood, Paul T.

doi:10.1107/s0108768106039309

Cited by 15 publications

(14 citation statements)

References 12 publications

(16 reference statements)

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“…There is, however, an alternative way to confirm and find a reliable value of D sm sr V m ðp 0 ; T 0 Þ from the molar volumes and densities of the two phases registered in the literature. For monoclinic sulphur, David et al [21] give the unit-cell volume measured by neutron powder diffraction over the range T = (40 to 250) K. On the other hand, Templeton et al [22] give a value of the density of monoclinic sulfur q sm = 2.008 g Á cm À3 at the temperature of 297.15 K obtained by X-ray diffraction. Both Meyer [16] and Sands [23] refer the densities q sm = 1.94 g Á cm À3 and q sm = 1.96 g Á cm À3 obtained by Burwell [23] at, respectively, T = (406.15 and 376.15) K. After conversion of these values into molar volumes of cyclo-S 8 the fitting of a second degree polynomial in temperature as equation (8) [20].…”

Section: Transition From Rhombic To Monoclinic Solid Phasesmentioning

confidence: 98%

The low-pressure phase diagram of sulfur

Ferreira

Lobo²

2011

The Journal of Chemical Thermodynamics

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Section: Transition From Rhombic To Monoclinic Solid Phasesmentioning

confidence: 98%

The low-pressure phase diagram of sulfur

Ferreira

Lobo²

2011

The Journal of Chemical Thermodynamics

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“…However, in some cases literature suggests another phase to be even more stable at low temperatures. In order to ensure the use of 0 K cell geometries as much as possible, such an alternate structure is taken for boron [61], nitrogen [62], oxygen [63], and sulfur [64]. Tab.…”

Section: Intrinsic Errors a Test Set Preparationmentioning

confidence: 99%

Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

Lejaeghere

Speybroeck

Oost

et al. 2013

Critical Reviews in Solid State and Materials Sciences

469

390

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Predictions of observable properties by density-functional theory calculations (DFT) are used increasingly often by experimental condensed-matter physicists and materials engineers as data.These predictions are used to analyze recent measurements, or to plan future experiments in a rational way. Increasingly more experimental scientists in these fields therefore face the natural question: what is the expected error for such a first-principles prediction? Information and experience about this question is implicitly available in the computational community, scattered over two decades of literature. The present review aims to summarize and quantify this implicit knowledge. This eventually leads to a practical protocol that allows any scientist-experimental or theoretical-to determine justifiable error estimates for many basic property predictions, without having to perform additional DFT calculations.A central role is played by a large and diverse test set of crystalline solids, containing all ground-state elemental crystals (except most lanthanides). For several properties of each crystal, the difference between DFT results and experimental values is assessed. We discuss trends in these deviations and review explanations suggested in the literature.A prerequisite for such an error analysis is that different implementations of the same firstprinciples formalism provide the same predictions. Therefore, the reproducibility of predictions across several mainstream methods and codes is discussed too. A quality factor expresses the spread in predictions from two distinct DFT implementations by a single number. To compare the PAW method to the highly accurate APW+lo approach, a code assessment of VASP and GPAW (PAW) with respect to WIEN2k (APW+lo) yields -values of 1.9 and 3.3 meV/atom, respectively. In both cases the PAW potentials recommended by the respective codes have been used. These differences are an order of magnitude smaller than the typical difference with experiment, and therefore predictions by APW+lo and PAW are for practical purposes identical.

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“…The formation of β-S rather than the thermodynamically favored α-S has been argued to be a consequence of kinetics, 16 which was also observed in quenched samples. 37…”

Section: Operando Xrd Data and Concurrent Resistance Measurement Of Tmentioning

confidence: 99%

Simultaneous Monitoring of Crystalline Active Materials and Resistance Evolution in Lithium–Sulfur Batteries

et al. 2019

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Batteries. ChemRxiv. Preprint. Operando X-ray diffraction (XRD) is a valuable tool for studying secondary battery materials as it allows for the direct correlation of electrochemical behavior with structural changes of crystalline active materials. This is especially true for the lithium-sulfur chemistry, in which energy storage capability depends on the complex growth and dissolution kinetics of lithium sulfide (Li2S) and sulfur (S8) during discharge and charge, respectively. In this work, we present a novel development of this method through combining operando XRD with simultaneous and continuous resistance measurement using an Intermittent Current Interruption (ICI) method. We show that a coefficient of diffusion resistance, which reflects the transport properties in the sulfur/carbon composite electrode, can be determined from analysis of each current interruption. Its relationship to the established Warburg impedance model is validated theoretically and experimentally. We also demonstrate for an optimized electrode formulation and cell construction that the diffusion resistance increases sharply at the discharge end point, which is consistent with the blocking of pores in the carbon host matrix. The combination of XRD with ICI allows for a direct correlation of structural changes with not only electrochemical properties but also energy loss processes at a non-equilibrium state, and therefore is a valuable technique for the study of a wide range of energy storage chemistries. File list (2) download file view on ChemRxiv Manuscript.docx (3.06 MiB) download file view on ChemRxiv Supporting Information.pdf (720.53 KiB)

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Order–disorder transition in monoclinic sulfur: a precise structural study by high-resolution neutron powder diffraction

Cited by 15 publications

References 12 publications

The low-pressure phase diagram of sulfur

The low-pressure phase diagram of sulfur

Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

Simultaneous Monitoring of Crystalline Active Materials and Resistance Evolution in Lithium–Sulfur Batteries

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