Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study

Du, Jincheng; Corrales, L. René

doi:10.1016/j.jnoncrysol.2006.05.025

Cited by 144 publications

(147 citation statements)

References 44 publications

Supporting

Mentioning

134

Contrasting

Order By: Relevance

“…The F L (r) = sin(πr/R)/(πr/R) term is a Lortch-type window function used to reduce the effect of the finite cutoff of r in the integration [23]. As discussed in the reference [24], the use of this function reduces the ripples at low Q but induces a broadening of the structure factor peaks. The total neutron structure factor can then be evaluated from the partial structure factors following:…”

Section: Medium-range Ordermentioning

confidence: 99%

Is cement a glassy material?

Bauchy¹,

Qomi²,

Ulm³

et al. 2014

Computational Modelling of Concrete Structures

View full text Add to dashboard Cite

The nature of Calcium-Silicate-Hydrate (C-S-H), the binding phase of cement, remains a controversial question. In particular, contrary to the former crystalline model, it was recently proposed that its nanoscale structure was actually amorphous. To elucidate this issue, we analyzed the structure of a realistic simulation of C-S-H, and compared the latter to crystalline tobermorite, a natural analogue to cement, and to an artificial ideal glass. Results clearly support that C-S-H is amorphous. However, its structure shows an intermediate degree of order, retaining some characteristics of the crystal while acquiring an overall glass-like disorder. Thanks to a detailed quantification of order and disorder, we show that its amorphous state mainly arises from its hydration.

show abstract

Section: Medium-range Ordermentioning

confidence: 99%

Is cement a glassy material?

Bauchy¹,

Qomi²,

Ulm³

et al. 2014

Computational Modelling of Concrete Structures

View full text Add to dashboard Cite

show abstract

“…This method has been successfully applied to a number of alkali silicate, rare-earth aluminate, and silicate simulations. 19,[22][23][24][25][26][27] The partial atomic charges and Buckingham potential parameters are shown in Table I.…”

Section: Molecular-dynamics Simulationsmentioning

confidence: 99%

“…This was corrected by splicing a power term while maintaining the potential, force, and derivative of force to be continuous at the splicing point. 22,26 The splicing point was chosen to be where the third derivative of the potential energy was zero. This modification corrects the unphysical potential well at short distance but leaves the original potential unchanged at longer distances.…”

Section: Molecular-dynamics Simulationsmentioning

confidence: 99%

Temperature-dependent structural heterogeneity in calcium silicate liquids

et al. 2010

View full text Add to dashboard Cite

X-ray diffraction measurements performed on aerodynamically levitated CaSiO 3 droplets have been interpreted using a structurally heterogeneous liquid-state model. When cooled, the high-temperature liquid shows evidence of the polymerization of edge shared Ca octahedra. Diffraction isosbestic points are used to characterize the polymerization process in the pair-distribution function. This behavior is linear in the hightemperature melt but exhibits rapid growth just above the glass transition temperature around 1.2T g . The heterogeneous liquid interpretation is supported by molecular-dynamics simulations which show the CaSiO 3 glass has more edge-shared polyhedra and fewer corner shared polyhedra than the liquid model.

show abstract

“…Their results showed that the effective charge on Li is quite small (0.07e in Li 2 SiO 3 and 0.02e in Li 2 Si 2 O 5 ). Du and Corrales 19,20 employed density functional theory (DFT) to characterize the structural and electronic properties of alkali silicate glasses [xM 2 O − (100 − x)SiO 2 , where M = Li, Na, K], Li 2 SiO 3 , and Li 2 Si 2 O 5 . Their results revealed clear differences between the bridging and the nonbridging oxygen ions through all valence bands (VBs).…”

Section: Introductionmentioning

confidence: 99%

Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4and its capability for CO
Duan
¹
,
Parliński
²

2011
Phys. Rev. B
65
4
56
0
View full text Add to dashboard Cite

The structural, electronic, lattice dynamical, optical, thermodynamic, and CO 2 capture properties of monoclinic and triclinic phases of Li 4 SiO 4 are investigated by combining density functional theory with phonon lattice dynamics calculations. We found that these two phases have some similarities in their bulk and thermodynamic properties. The calculated bulk modulus and the cohesive energies of these two phases are close to each other. Although both of them are insulators, the monoclinic phase of Li 4 SiO 4 has a direct band gap of 5.24 eV while the triclinic Li 4 SiO 4 phase has an indirect band gap of 4.98 eV. In both phases of Li 4 SiO 4 , the s orbital of O mainly contributes to the lower-energy second valence band (VB 2 ) and the p orbitals contribute to the fist valence band (VB 1 ) and the conduction bands (CBs). The s orbital of Si mainly contributes to the lower portions of the VB 1 and VB 2 , and Si p orbitals mainly contribute to the higher portions of the VB 1 and VB 2 . The s and p orbitals of Li contribute to both VBs and to CBs, and Li p orbitals have a higher contribution than the Li s orbital. There is possibly a phonon soft mode existing in triclinic γ -Li 4 SiO 4 ; in the monoclinic Li 4 SiO 4 , there are three phonon soft modes, which correspond to the one type of Li disordered over a few sites. Their LO-TO splitting indicates that both phases of Li 4 SiO 4 are polar anisotropic materials. The calculated infrared absorption spectra for LO and TO modes are different for these two phases of Li 4 SiO 4 . The calculated relationships of the chemical potential versus temperature and CO 2 pressure for reaction of Li 4 SiO 4 with CO 2 shows that Li 4 SiO 4 could be a good candidate for a high-temperature CO 2 sorbent while used for postcombustion capture technology.

show abstract

Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study

Cited by 144 publications

References 44 publications

Is cement a glassy material?

Is cement a glassy material?

Temperature-dependent structural heterogeneity in calcium silicate liquids

Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4and its capability for CO
Duan
¹
,
Parliński
²

2011
Phys. Rev. B
65
4
56
0
View full text Add to dashboard Cite

Contact Info

Product

Resources

About

Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study

Cited by 144 publications

References 44 publications

Is cement a glassy material?

Is cement a glassy material?

Temperature-dependent structural heterogeneity in calcium silicate liquids

Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4and its capability for CODuan1, Parliński2 2011Phys. Rev. B654560View full textAdd to dashboardCite

Contact Info

Product

Resources

About

Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4and its capability for CO
Duan
¹
,
Parliński
²

2011
Phys. Rev. B
65
4
56
0
View full text Add to dashboard Cite