Lithium and copper transport properties in phosphate glasses: A Molecular Dynamics study

Broglia, Giulia; Mugoni, Consuelo; Siligardi, Cristina; Montorsi, Monia

doi:10.1016/j.jnoncrysol.2017.11.032

Cited by 14 publications

(4 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is seen that an increase in CuO contents and temperature is responsible for a significant enhancement of the σ dc of lithium phosphate glasses. The explanation of this positive result is that the doping of glasses with transition metals lead to the presence of mixed electronic-ionic electrical conduction, i.e., the existence of Cu + and Cu 2+ ions encourages the replacement of P-O-P bonds with P−O−Cu + or P−O−Cu 2+ which effectively improve conductivity of the investigated glass samples [40,44]. Mugoni et al [9] studied the conductivity of (100−x)Li 2 O−xCu 2 O−50P 2 O 5 glass series where lithium oxide has been substituted by copper oxide and reported that this substitution was responsible for significant reduction in conductivity values due to that lithium has much more mobile ions than copper.…”

Section: Electrical Propertiesmentioning

confidence: 99%

Thermal, mechanical and electrical properties of lithium phosphate glasses doped with copper oxide

et al. 2019

View full text Add to dashboard Cite

Lithium phosphate glasses with the basic composition (P 2 O 5 50 and Li 2 O 50 mol%) series by the addition of copper oxide (0, 10, 15 and 20 g/100 g) were prepared by a melt quenching technique. Fourier-transform infrared (FTIR) absorption spectra and X-ray diffraction (XRD) analysis were used to characterize the glass samples. Thermal expansion and mass density were also measured. The different mechanical properties of the prepared glasses were measured by an ultrasonic non-destructive technique. Additionally, both frequency and temperature dependence of alternating-current conductivity were measured in the frequency range of 40 Hz-1 MHz and the temperature range of 308-488 K. Moreover, direct current conductivity was also measured for the same temperature range. FTIR measurements confirm the appearance of the bands of phosphate groups and the assumption of bonds formed between Cu and P. XRD spectra approve the amorphous nature of the studied glasses. Thermal expansion and mass density of the prepared samples show an increase in values by increasing the CuO content. The mechanical properties of the studied glasses (hardness (H v), Young's modulus (E), elastic modulus (L), bulk modulus (K), shear modulus (G) and Poisson's ratio (ν)) were positively affected by the CuO content, reflecting a better packed structure. Furthermore, the electrical conductivity values of the prepared glasses are identified to increase with an increase in both temperature and CuO content. Such trends agree with the data obtained by thermal expansion and FTIR. The progressive addition of CuO is assumed to improve thermal, mechanical and electrical properties of the prepared lithium phosphate glasses.

show abstract

Section: Electrical Propertiesmentioning

confidence: 99%

Thermal, mechanical and electrical properties of lithium phosphate glasses doped with copper oxide

et al. 2019

View full text Add to dashboard Cite

show abstract

“…Angiogenesis and antibacterial/antimicrobial effects. Cu + and Cu 2+ ions form P-O ⋯ Cu linkages in phosphate glasses that could contribute to ion diffusion and release [98].…”

Section: CLmentioning

confidence: 99%

“…In addition to Na, Ca and P, whose structural roles in 45S5 and gel-derived SiO 2 –CaO–P 2 O 5 glasses have been revealed by solid-state NMR and MD simulations [72,73], the structure of silicate/phosphate BGs containing other elements and water [74], which impose important biological or structural changes, have been extensively investigated by MD simulations and, in some cases, compared to experimental data. These elements include cerium [75,76], magnesium [77], chlorine [78], fluorine [79–85], zinc [86–88], boron [89–92], strontium [93–95], gallium and aluminium [96], silver [97], copper [98,99], and lithium [100]. In most cases, MD simulations confirmed experimental observations of the structure determined by nuclear magnetic resonance (NMR), neutron scattering, and other types of experimental structural characterisation.…”

Section: Simulationsmentioning

confidence: 99%

Model-driven design of bioactive glasses: from molecular dynamics through machine learning

Montazerian

Zanotto

Mauro

2019

International Materials Reviews

View full text Add to dashboard Cite

Research in bioactive glasses (BGs) has traditionally been performed through trial-and-error experimentation. However, several modelling techniques will accelerate the discovery of new BGs as part of the ongoing endeavour to 'decode the glass genome.' Here, we critically review recent publications applying molecular dynamics simulations, machine learning approaches, and other modelling techniques for understanding BGs. We argue that modelling should be utilised more frequently in the design of BGs to achieve properties such as high bioactivity, high fracture strength and toughness, low density, and controlled morphology. Another challenge is modelling the biological response to biomaterials, such as their ability to foster protein adsorption, cell adhesion, cell proliferation, osteogenesis, angiogenesis, and bactericidal effects. The development of databases integrated with robust computational tools will be indispensable to these efforts. Future challenges are thus envisaged in which the compositional design, synthesis, characterisation, and application of BGs can be greatly accelerated by computational modelling.

show abstract

“…Phosphate glasses containing transition metal ions such as copper, iron, manganese, cadmium, vanadium, etc., have received increased attention because they generally have interesting optical, electrical and magnetic properties [17][18][19]. Copper (Cu 2+ ) can be acted as a good modifier to enhance the semiconducting properties in phosphate-based glasses [20]. Furthermore, it can modify the absorption behavior of the phosphate-based glass systems and can be considered as a color center in such glass systems [21].…”

Section: Introductionmentioning

confidence: 99%

Characterization and Optical Properties of MnO Doped CuO-Containing Phosphate Glass as Absorption Filters

El-Ghany

2018

JAP

View full text Add to dashboard Cite

In order to demonstrate the intrinsic and extrinsic changes induced by MnO in the phosphate glass network, a glass system of composition 44P2O5-38ZnO-2CuO-(16-x)Na2O-xMnO (where, x = 1, 2, 3, 4, and 5 mol%) was prepared using the conventional melt quenching technique. XRD patterns confirmed the non-crystalline nature of the prepared samples. The density and molar volume as a function of MnO content were determined to characterize structure of the obtained glasses. The optical spectroscopic studies of the prepared samples were carried out over (190-1000 nm) spectral range. The prepared samples were found to behave as bandpass filters in the visible region of spectrum. The UV cutoff wavelength was shifted from 308 nm to 352 nm by increasing content of MnO which is very useful in the optical technology requirements such as ultraviolet preventing applications and the protection from UV-LASER. The optical band gap was decreased by increasing content of MnO whilst, the Urbach energy was increased. The decrease in optical band gap was attributed to the progressive increase in non-bridging oxygens (NBOs) concentration with the addition of MnO. The refractive index was found to be enhanced with the addition of MnO by the effect of increase in overall polarizability. However, the optical polarizability was found to be correlated to the chemical composition of the glass. The results reveal the role of MnO as a network modifier in the phosphate glass matrix.

show abstract

Lithium and copper transport properties in phosphate glasses: A Molecular Dynamics study

Cited by 14 publications

References 35 publications

Thermal, mechanical and electrical properties of lithium phosphate glasses doped with copper oxide

Thermal, mechanical and electrical properties of lithium phosphate glasses doped with copper oxide

Model-driven design of bioactive glasses: from molecular dynamics through machine learning

Characterization and Optical Properties of MnO Doped CuO-Containing Phosphate Glass as Absorption Filters

Contact Info

Product

Resources

About