Computational study of structural, elastic and electronic properties of lithium disilicate (Li 2 Si 2 O 5 ) glass-ceramic

Biskri, Zine Elabidine; Rached, H.; Bouchear, M.; Rached, D.

doi:10.1016/j.jmbbm.2013.10.029

Cited by 56 publications

(31 citation statements)

References 22 publications

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“…In this context, lithium disilicate (Li 2 Si 2 O 5 ) glasses have been extensively used for investigating the crystallization kinetics and thermal, mechanical, and electrical properties of the resulting glassceramics [5][6][7][8][9]. Lithium-disilicate-based glass-ceramics have commercial significance and have been widely used in dental restoration, armor material, hard disc substrates, and other high-tech applications owing to their good processability and mechanical performance [10][11][12][13][14].…”

Section: Introductionmentioning

confidence: 99%

Crystallization pathways and some properties of lithium disilicate oxynitride glasses

Singh

Rodrigues

Orsolini

et al. 2017

Ceramics International

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Lithium silicates have been used as model glasses for scientific and technological studies of glass-ceramics because they easily crystallize in the interiors, even without the addition of any nucleating agent. On the other hand, partial replacement of oxygens with nitrogens affects most properties of oxide glasses, but its effect on the crystallization kinetics of the glasses has been poorly documented. In this work, we report, for the first time, on the crystallization kinetics of nitrited lithium silicate glasses. The oxynitride glasses were prepared by partial substitution of oxygen by nitrogen, up to 6 at.% N/(N+O), by melt-quenching the liquid under N 2 atmosphere inside a glove box. As expected, the density, microhardness, and Young's modulus of the glasses improved with increasing nitrogen content. Higher values of glass transition and crystallization peak temperatures were also obtained with an increase in the nitrogen content. Rietveld refinement analysis after adequate thermal treatment revealed that addition of nitrogen led to increasingly higher contents of lithium metasilicate at the expense of the (expected) lithium disilicate crystal phase. Crystallization kinetic parameters such as the activation energy and 2 Avrami index were calculated using Ozawa's equations. These two parameters also increased with increasing nitrogen content, whereas the crystal growth rates decreased with increasing nitrogen content. The above-described changes in the properties of the oxynitride glasses are straightforwardly explained by the increase in the connectivity of the glass network, which results in enhancement of the atomic packing density owing to partial substitution of twocoordinated oxygens by three-coordinated nitrogens.

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Section: Introductionmentioning

confidence: 99%

Crystallization pathways and some properties of lithium disilicate oxynitride glasses

Singh

Rodrigues

Orsolini

et al. 2017

Ceramics International

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“…However, no one has reported to the best of our knowledge the conductivity of amorphous Li 2 Si 2 O 5 ; early studies on Li 2 Si 2 O 5 have mainly focused on the synthesis, 23,24 crystal structure, [25][26][27][28][29][30] and mechanical and electronic properties of the crystalline phase. 31,32 Therefore, the aim of the present study is to investigate the ionic transport property, in particularly Li + conductivity, in the amorphous Li 2 Si 2 O 5 that is a close analogue to the known Na + -conductoramorphous Na 2 Si 2 O 5 via a theoretical ab-initio molecular dynamics (AIMD) approach. We selected 573-823 K as the temperature range for the simulation because we have experimentally observed reasonably high conductivity from the amorphous Li 2 Si 2 O 5 in this temperature range.…”

mentioning

confidence: 99%

Fast Li-Ion Transport in Amorphous Li₂Si₂O₅: An Ab Initio Molecular Dynamics Simulation

Lei

Wang

Huang

2016

J. Electrochem. Soc.

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The present study reports an ab-initio molecular dynamics (AIMD) simulation of ionic diffusion in the amorphous Li 2 Si 2 O 5 in a temperature range of 573-823 K. The results show that the amorphous Li 2 Si 2 O 5 is primarily a Li + conductor with negligible O 2− and Si 4+ contributions. The obtained activation energy of 0.47 eV for Li + diffusion is higher than Na + in the analogue amorphous Na 2 Si 2 O 5 , but close to other types of Li + conductors. The predicted Li + conductivity is on the order of 10 −2 S·cm −1 at 623-823 K. Our simulations also reveal that Li + in the amorphous Li 2 Si 2 O 5 diffuses via a hopping mechanism between the nearest sites in the channels formed by two adjacent SiO 4 layers. © The Author Solid-state lithium-ion batteries (SSLIBs) are envisioned to be the next-generation high-power and high-capacity energy storage devices with far less safety and temperature stability issues experienced by the conventional liquid-based counterparts.1-18 As a key component of SSLIBs, the electrolyte should possess a high Li + conductivity (σ) at room temperature and low activation energy (E a ) for use over a broad range of operating temperatures. In the meanwhile, properties such as electrochemical stability over a wide working voltage window and chemical stability against electrodes (layered cathode and Li metal anode) should also be preferred. So far, a broad range of materials have been investigated as potential solid Li 6-8 and sulfide-based compounds with higher ionic conductivities such as the thio-LISICON group (Li 7 P 3 S 11 , σ = 3.2-17 × 10 −3 Scm −1 at 25 Therefore, the aim of the present study is to investigate the ionic transport property, in particularly Li + conductivity, in the amorphous Li 2 Si 2 O 5 that is a close analogue to the known Na + -conductoramorphous Na 2 Si 2 O 5 via a theoretical ab-initio molecular dynamics (AIMD) approach. We selected 573-823 K as the temperature range for the simulation because we have experimentally observed reasonably high conductivity from the amorphous Li 2 Si 2 O 5 in this temperature range. With the help of this AIMD simulation, we will be able to gain the insights into the nature of the observed conductivity. We believe that the outcome of this work is not only important to the understanding of ionic conduction mechanism in solid-state amorphous Li 2 Si 2 O 5 , but also to the identification of new solid-state electrolytes for future solid-state Li-ion batteries. 2 ) valence electrons with a plane wave cutoff energy of 500 eV. The atomic positions were optimized to the level of the maximum ionic force ≤0.02 eV Å −1 . A Verlet algorithm was integrated with Newton's equations of motion at a time step of 2 fs for a total simulation time of 50 ps, i.e., 25,000 steps performed on an NVT ensemble. The frequency of the temperature oscillations was controlled by the Nosé mass during the simulations. A supercell of 2 × 1 × 2 unit cell containing 144 atoms was chosen for a k-point sampling at the -point.Initial configurations.-The simulations started...

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“…The calculated value of the shear anisotropic factor A for this compound obtained from GGA calculations is given in Table 2. The value of A must be one for an isotropic crystal, while any value smaller or greater than unity is a measure of the degree of elastic anisotropy possessed by the crystal [38]. The calculated value is slightly below unity, which means that this compound has a lower anisotropy and possesses a low probability to develop micro-cracks or structural defects during its growth process.…”

Section: Structural and Mechanical Propertiesmentioning

confidence: 99%

Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

Elahmar

Rached

et al. 2016

Materials Science-Poland

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We investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW) method. Two generalized gradient approximations (GGA and GGA + U) were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (C ij ) and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM) in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.

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Computational study of structural, elastic and electronic properties of lithium disilicate (Li 2 Si 2 O 5 ) glass-ceramic

Cited by 56 publications

References 22 publications

Crystallization pathways and some properties of lithium disilicate oxynitride glasses

Crystallization pathways and some properties of lithium disilicate oxynitride glasses

Fast Li-Ion Transport in Amorphous Li₂Si₂O₅: An Ab Initio Molecular Dynamics Simulation

Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

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Computational study of structural, elastic and electronic properties of lithium disilicate (Li 2 Si 2 O 5 ) glass-ceramic

Cited by 56 publications

References 22 publications

Crystallization pathways and some properties of lithium disilicate oxynitride glasses

Crystallization pathways and some properties of lithium disilicate oxynitride glasses

Fast Li-Ion Transport in Amorphous Li2Si2O5: An Ab Initio Molecular Dynamics Simulation

Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

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Fast Li-Ion Transport in Amorphous Li₂Si₂O₅: An Ab Initio Molecular Dynamics Simulation