Structural studies on xLi2S–(1−x)P2S5 glasses by X-ray diffraction and molecular dynamics simulation

Sistla, Ramesh; Seshasayee, M.

doi:10.1016/j.jnoncrysol.2004.08.262

Cited by 6 publications

(3 citation statements)

References 24 publications

(28 reference statements)

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“…The Young's moduli measured using an ultrasonic sound velocity technique were listed in Table 1. The density of 50Li 2 S·50P 2 S 5 glass prepared in this study (1.89 g cm ¹3 ) is in good agreement with the density reported for the corresponding glass which was prepared by the melt quenching method, 17) indicating that almost fully dense pellets were obtained by the hot press near 200°C. The Young's moduli of the Li 2 SP 2 S 5 glasses prepared hot and cold pressing at 360 MPa were also shown in Fig.…”

Section: Resultssupporting

confidence: 88%

Evaluation of elastic modulus of Li2S–P2S5 glassy solid electrolyte by ultrasonic sound velocity measurement and compression test

Sakuda

Hayashi

Takigawa

et al. 2013

J. Ceram. Soc. Japan

156

134

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Elastic modulus is an important factor of solid electrolytes for an all-solid-state battery as a next-generation battery. In this study, Young's moduli of dense pellets of the Li 2 SP 2 S 5 glass solid electrolytes prepared by room temperature pressing and hot pressing were investigated. The Young's moduli of Li 2 SP 2 S 5 hot-pressed pellets measured by ultrasonic sound velocity measurements were 1825 GPa and those of cold-pressed pellets were about 1417 GPa. The compression test was also done to determine Young's modulus. The Young's modulus of Li 2 SP 2 S 5 glasses increased with increasing the Li 2 S content in both hot press and cold press pellets. The Young's moduli were lower than those of oxide based solid electrolytes.

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Section: Resultssupporting

confidence: 88%

Evaluation of elastic modulus of Li2S–P2S5 glassy solid electrolyte by ultrasonic sound velocity measurement and compression test

Sakuda

Hayashi

Takigawa

et al. 2013

J. Ceram. Soc. Japan

156

134

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“…11 It is evident that sodium can form compounds similar to lithium; for example, solid electrolyte compounds such as xLi 2 S + (1 À x) P 2 S 5 and xNa 2 S + (1 À x)P 2 S 5 and Li 2 S-GeS 2 and Na 2 S-GeS 2 exist. [12][13][14] Therefore a sodium compound analogous to LGPS with composition Na 10 GeP 2 S 12 (NGPS) can be envisaged (Hueso et al 8 have also proposed this idea in their review article). In the current study we employ rst-principles calculations to predict the structure, stability and the Na + conductivity of a novel composition -Na 10 GeP 2 S 12 (NGPS).…”

Section: Introductionmentioning

confidence: 99%

Theoretical prediction of a highly conducting solid electrolyte for sodium batteries: Na₁₀GeP₂S₁₂

2015

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Using first-principles simulations, we predict a high-performance solid electrolyte with composition Na 10 GeP 2 S 12 for use in sodium-sulfur (Na-S) batteries. The thermodynamic stability of its structure is established through determination of decomposition reaction energies and phonons, while Na-ionic conductivity is obtained using ab initio molecular dynamics at elevated temperatures. Our estimate of the room-temperature (RT) conductivity is 4.7 Â 10 À3 S cm À1 , which is slightly higher than those of other superionic solid electrolytes such as b 00 -alumina and Na 3 Zr 2 Si 2 PO 12 , currently used in practical hightemperature Na-S batteries. Activation energy obtained from the Arrhenius plot (in the range 800-1400 K) is 0.2 eV, which is slightly lower than the typical values exhibited by other ceramic conductors (0.25-1 V) (Hueso et al., Energy Environ. Sci., 2013, 6, 734). We show that soft Na-S phonon modes are responsible for its thermodynamic stability and the lower activation barrier for diffusion of Na-ions.Finally, the calculated electronic bandgap of 2.7 eV (a wide electrochemical window) augurs well for its safe use in sodium batteries. Opening up a possibility for realizing RT operation of Na-S batteries, our prediction of a new phase in the Na-Ge-P-S system will stimulate experimental studies of the material.

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“…91 Thiophosphate glasses are also good thermoplastic materials and are used as lubricants in mechanical applications 92,93 for which the thermal expansion coefficient can be tuned by varying the P x S y content. Ternary and quaternary thiophosphate glass systems have been widely studied such as binary Li 2 S−P 2 S 5 , 94,95 Li 2 S-SiS 2 and quaternary Li 2 S−P 2 S 5 −SiS 2 −LiI glass systems, 96 the related SiS 2 based glasses for solid state battery applications 97 and so forth. As the ASnPS 4 compounds were found to be congruently melting, we investigated the properties of glassy ASnPS 4 materials.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

New Layered Tin(II) Thiophosphates ASnPS₄ (A = K, Rb, Cs): Synthesis, Structure, Glass Formation, and the Modulated CsSnPS₄

Banerjee¹,

Malliakas

Kanatzidis

2012

Inorg. Chem.

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The layered compounds KSnPS(4) (1), RbSnPS(4) (2), and CsSnPS(4) (3) were synthesized using the chalcophosphate flux technique at high temperature and are rare examples of divalent Sn(II) thiophosphates. Orange polyhedral crystals of compound 1 crystallize in the monoclinic space group P2(1)/c with a = 6.6673(13) Å, b = 11.9697(24) Å, c = 8.7604(18), and β=127.347(8)° in a 2-dimensional layered structure. Compound 2 is isostructural to 1. Yellow block shaped crystals of compound 3 crystallize in the monoclinic superspace group P2(1)(αβ0)0 with a commensurate q-vector at 1/4a* + 1/4c* with a = 18.0477(14) Å, b = 6.2021(5) Å, and c = 6.8415(5) Å. The structure of all three compounds contains SnS(3) pyramids, which is an extremely rare solid state chalcogenide coordination environment. All three compounds are semiconductors having well-defined band-gaps between 2.0 and 2.2 eV. The compounds are congruently melting and can be obtained as glasses by rapid quenching of the melt, which subsequently crystallize upon heating.

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Structural studies on xLi2S–(1−x)P2S5 glasses by X-ray diffraction and molecular dynamics simulation

Cited by 6 publications

References 24 publications

Evaluation of elastic modulus of Li<sub>2</sub>S–P<sub>2</sub>S<sub>5</sub> glassy solid electrolyte by ultrasonic sound velocity measurement and compression test

Evaluation of elastic modulus of Li<sub>2</sub>S–P<sub>2</sub>S<sub>5</sub> glassy solid electrolyte by ultrasonic sound velocity measurement and compression test

Theoretical prediction of a highly conducting solid electrolyte for sodium batteries: Na₁₀GeP₂S₁₂

New Layered Tin(II) Thiophosphates ASnPS₄ (A = K, Rb, Cs): Synthesis, Structure, Glass Formation, and the Modulated CsSnPS₄

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Structural studies on xLi2S–(1−x)P2S5 glasses by X-ray diffraction and molecular dynamics simulation

Cited by 6 publications

References 24 publications

Evaluation of elastic modulus of Li<sub>2</sub>S–P<sub>2</sub>S<sub>5</sub> glassy solid electrolyte by ultrasonic sound velocity measurement and compression test

Evaluation of elastic modulus of Li<sub>2</sub>S–P<sub>2</sub>S<sub>5</sub> glassy solid electrolyte by ultrasonic sound velocity measurement and compression test

Theoretical prediction of a highly conducting solid electrolyte for sodium batteries: Na10GeP2S12

New Layered Tin(II) Thiophosphates ASnPS4 (A = K, Rb, Cs): Synthesis, Structure, Glass Formation, and the Modulated CsSnPS4

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Theoretical prediction of a highly conducting solid electrolyte for sodium batteries: Na₁₀GeP₂S₁₂

New Layered Tin(II) Thiophosphates ASnPS₄ (A = K, Rb, Cs): Synthesis, Structure, Glass Formation, and the Modulated CsSnPS₄