The structure of erbium doped sodium silicate glasses

Du, Jincheng; Cormack, Alastair N.

doi:10.1016/j.jnoncrysol.2005.05.018

Cited by 67 publications

(48 citation statements)

References 40 publications

(87 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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%

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

Section: Molecular-dynamics Simulationsmentioning

confidence: 99%

Temperature-dependent structural heterogeneity in calcium silicate liquids

et al. 2010

View full text Add to dashboard Cite

show abstract

“…Molecular dynamics (MD) simulation is an effective method of studying structural information in glass materials, and it provides a direct observation of atomic structure, which is difficult to obtain from experimental methods. 25 Many studies have been systematically conducted and revealed shortrange and medium-range structural features utilizing MD simulation in various glass systems such as sodium silicate glasses, 26 aluminosilicate glasses, 27 lithium disilicate glasses, 28 cerium aliminophosphate glasses, 29 europium-doped silicate glasses, 30,31 erbium-doped sodium silicate glasses, 32 lithium vanadophosphate glasses, 33 and bioactive glasses. [34][35][36] However, MD simulation of nuclear waste glasses has been limited due to the lack of pairwise potential sets for boron.…”

Section: Introductionmentioning

confidence: 99%

Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses

Deng

Kerisit

et al. 2018

npj Mater Degrad

Self Cite

View full text Add to dashboard Cite

Addition of zirconia (ZrO 2 ) to nuclear waste glasses, even in small amount, significantly affects physical properties such as chemical durability, density, viscosity, and glass transition temperature. Hence ZrO 2 plays an important role in the development of nuclear waste glass compositions. It was found recently that addition of zirconia decreases the initial dissolution rate but increases longterm dissolution by changing the protective properties such as porosity of alteration layers. In this study, the International Simple Glass (ISG) with different amounts of ZrO 2 /SiO 2 substitution was simulated using classical molecular dynamics (MD) simulations and recently developed composition-dependent potential sets. Local structural descriptors such as bond distances, bond angle distributions, and coordination numbers were systematically studied and compared with experimental values. Zr K-edge extended X-ray absorption fine structure spectra were also calculated and compared with experiment to resolve the local coordination environment around Zr. Medium-range structural information (e.g., Q n distribution, network connectivity, and ring-size distribution) showed that ZrO 2 /SiO 2 substitution increases the overall network connectivity and the amount of smaller sized rings, which will decrease the initial dissolution rate by strengthening the glass network and limiting water diffusivity. Finally, diffusion and dynamic properties of the ions were studied and discussed to develop a better understanding of the chemical durability of these glasses.

show abstract

“…The methodologies and approaches used 31 in this study are, however, applicable to any other amorphous system. We considered the following well-known Cormack et al [5], and (vi) PMMCS, developed by Pedone et al [6]. Acronyms of the potentials names stand for the 35 initials of the authors who have developed or further refined these potentials.…”

mentioning

confidence: 99%

“…In the following we quantitatively evaluate the ability of classical molecular dynamics simulations based on the 142 TTAM [1], BKS [2], T [3], FB [4], DC [5], and PMMCS [6] interatomic pair potentials to reproduce both static 143 structure and dynamical properties of amorphous SiO 2 . In Table 2 we report the experimental and classical molecu- est agreement with experimental results would result in R-factor of one.…”

mentioning

confidence: 99%

“…Table 3. Self-diffusion coefficients D, heat capacity at constant pressure c p , and isothermal compressibility β of amorphous SiO 2 derived from molecular dynamics simulations using the TTAM [1], BKS [2], T [3], FB [4], DC [5], and PMMCS [6] interatomic pair potentials. The selfdiffusion coefficients of silicon and oxygen and their ratio are reported at both room temperature and 1000 K. Experimental results of the heat capacity at constant pressure [21] and isothermal compressibility [20] First we comment on the self-diffusion results.…”

mentioning

confidence: 99%

See 1 more Smart Citation

Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2

Afify

Mountjoy

Haworth

2017

Computational Materials Science

View full text Add to dashboard Cite

This paper presents an approach to judge the quality of classical interatomic potentials used in molecular dynamics simulations of glasses. The static structure and dynamical properties of amorphous SiO 2 were simulated by classical molecular dynamics using a series of well known interatomic potentials. Theoretical X-ray and neutron structure factors and effective neutron-weighted vibrational density of states of amorphous SiO 2 were computed from the obtained atomistic configurations and quantitatively compared to experimental results. The interatomic potential which best reproduced the experimental X-ray and neutron scattering data severely failed to reproduce the experimental vibrational density of states of amorphous SiO 2 . It is found that only the potential developed by van Beest, Kramer, and van Santen (BKS) was able to adequately reproduce both static structure and dynamical properties of amorphous SiO 2 . Thus, the fact that an interatomic potential is able to properly reproduce static structures of amorphous systems should not be considered as a basis to use this potential to simulate other properties of these systems.

show abstract

The structure of erbium doped sodium silicate glasses

Cited by 67 publications

References 40 publications

Temperature-dependent structural heterogeneity in calcium silicate liquids

Temperature-dependent structural heterogeneity in calcium silicate liquids

Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses

Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2

Contact Info

Product

Resources

About