Predicted structure, thermo-mechanical properties and Li ion transport in LiAlF4 glass

Stechert, T.R.; Rushton, Michael; Grimes, Robin W.; Dillon, Anne C.

doi:10.1016/j.jnoncrysol.2012.05.044

Cited by 21 publications

(11 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Unsurprisingly, the trend in the shift is in agreement with the XRD data. Further, the RDF produced by all three stoichiometries is in agreement with other experimental and theoretical predictions of amorphous solids showing short-range order which diminishes with distance [31][32][33].…”

Section: Modelling the Amorphous Structuressupporting

confidence: 89%

Formation and structure of V–Zr amorphous alloy thin films

et al. 2015

View full text Add to dashboard Cite

Although the equilibrium phase diagram predicts that alloys in the central part of the V-Zr system should consist of V 2 Zr Laves phase with partial segregation of one element, it is known that under non-equilibrium conditions these materials can form amorphous structures. Here we examine the structures and stabilities of thin film V-Zr alloys deposited at room temperature by magnetron sputtering. The films were characterized by X-ray diffraction, transmission electron microscopy and computational methods. Atomic-scale modelling was used to investigate the enthalpies of formation of the various competing structures. The calculations confirmed that an amorphous solid solution would be significantly more stable than a random body-centred solid solution of the elements, in agreement with the experimental results. In addition, the modelling effort provided insight into the probable atomic configurations of the amorphous structures allowing predictions of the average distance to the first and second nearest neighbours in the system. Crown

show abstract

Section: Modelling the Amorphous Structuressupporting

confidence: 89%

Formation and structure of V–Zr amorphous alloy thin films

et al. 2015

View full text Add to dashboard Cite

show abstract

“…DL_POLY_3.10 was used to predict glass structures by performing a simulated quench from the molten state. This technique has been used extensively in the literature and applied to different glasses . It is particularly useful because it allows the formation of a glass using crystalline potentials.…”

Section: Methodsmentioning

confidence: 99%

“…This technique has been used extensively in the literature and applied to different glasses. [13][14][15][16][17] It is particularly useful because it allows the formation of a glass using crystalline potentials. Effectively, aspects of the liquid structure are kinetically stabilized, as there is insufficient time at lower temperatures to form a fully crystalline phase with longrange ordering.…”

Section: Methodsmentioning

confidence: 99%

Predicted Mechanism for Enhanced Durability of Zinc Containing Silicate Glasses

2013

Self Cite

View full text Add to dashboard Cite

Experimental studies have reported that zinc oxide improves the durability of glasses used for nuclear waste immobilization. Here, molecular dynamics simulations are used to predict the atomic structures of sodium silicate glass with and without zinc. A simulated melt-quench procedure is used to generate glass structures. Pair distribution functions, ring size distributions, and alkali clustering are then examined. This allows insights into the structural role of zinc oxide within the glass and helps distinguish between its reported functions as a network former and a network modifier. Changes in the sodium ion distribution and clustering behavior within the glass are observed, due to zinc oxide addition. This affects the local and intermediate-range structure of the glass and provides a possible explanation for enhanced durability.

show abstract

“…We assume that AlF 3 substitutes the highly resistive LiF species and develops LiAlF 4 (or Li 1−x AlF 3+x ) at the interface, which may play an important role in the enhancement of the Li transport processes due to its exclusively high ionic conductivity, around 10 −6 -10 −4 S·cm −1 at room temperature [54]. Along with Li 1−x AlF 3+x , some other species, such as an Al-F-O-H-type species, can also be formed on the active material coated with AlF 3 , as has been demonstrated by TEM studies.…”

Section: Modifications Of XLImentioning

confidence: 99%

Study of Cathode Materials for Lithium-Ion Batteries: Recent Progress and New Challenges

et al. 2017

View full text Add to dashboard Cite

Amongst a number of different cathode materials, the layered nickel-rich LiNi y Co x Mn 1−y−x O 2 and the integrated lithium-rich xLi 2 MnO 3 ·(1 − x)Li[Ni a Co b Mn c ]O 2 (a + b + c = 1) have received considerable attention over the last decade due to their high capacities of~195 and~250 mAh·g −1 , respectively. Both materials are believed to play a vital role in the development of future electric vehicles, which makes them highly attractive for researchers from academia and industry alike. The review at hand deals with both cathode materials and highlights recent achievements to enhance capacity stability, voltage stability, and rate capability, etc. The focus of this paper is on novel strategies and established methods such as coatings and dopings.

show abstract

Predicted structure, thermo-mechanical properties and Li ion transport in LiAlF4 glass

Cited by 21 publications

References 24 publications

Formation and structure of V–Zr amorphous alloy thin films

Formation and structure of V–Zr amorphous alloy thin films

Predicted Mechanism for Enhanced Durability of Zinc Containing Silicate Glasses

Study of Cathode Materials for Lithium-Ion Batteries: Recent Progress and New Challenges

Contact Info

Product

Resources

About