Molecular dynamics simulation of the effect of cooling rate on the structure and properties of lithium disilicate glass
Source abstract
Abstract
Abstract The effects of cooling rate on the structure and properties of lithium disilicate (LS2) glass are investigated using molecular dynamics (MD) computer simulations. The evolution of structural features such as pair distribution function, bond angle distribution, and Li coordination distribution are determined, and correlated with dynamic and static properties to elucidate the effects of cooling rate. The density, elastic moduli, and diffusion coefficient are found to be highly sensitive to cooling rate, whereas the Si pair distribution function and bond angle distribution are weakly affected by the cooling rate. Additionally, the changes of Si-O-Si bond angle and Li coordination number suggest the formation of Li cluster at lower cooling rates. Furthermore, by comparing results from other simulations and reported experiments, we confirm that the increase of cooling rate leads to an increase of conductivity and a decrease of density. At very high cooling rates, we find that all the atoms in LS2-glass do not relax simultaneously, but do so in two distinct configurations.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Glass properties and applications · Phase-change materials and chalcogenides · Luminescence Properties of Advanced Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (50)
Show source-provided references
1. Anomalous expansion of sodium triborate melt and its effect on glass properties10.1016/0022-3093(93)90745-J ↗
2. Volume of B2O3 at the glass transition10.1103/PhysRevB.49.3124 ↗
3. Fictive temperature, cooling rate, and viscosity of glasses10.1063/1.1689951 ↗
4. Quench rate and temperature effects on boron coordination in aluminoborosilicate melts10.1016/j.jnoncrysol.2010.08.015 ↗
5. Short- and medium-range structural order around cations in glasses: amultidisciplinary approach
6. SiO2•Na2O•B2O3 density: a comparison of experiments, simulations, and theory10.1016/j.jnoncrysol.2013.09.022 ↗
7. Modeling of multicomponent glasses: a review10.1016/S1359-0286(01)00028-6 ↗
8. Development of empirical potentials for sodium borosilicate glass systems10.1016/j.jnoncrysol.2011.05.024 ↗
9. Cooling-rate effects in amorphous silica: a computer-simulation study10.1103/PhysRevB.54.15808 ↗
10. Cooling rate and size effects on the medium-range structure of multicomponent oxide glasses simulated by molecular dynamics10.1063/1.4821150 ↗
11. Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dynamics10.1103/PhysRevE.92.012320 ↗
12. Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations10.1063/1.5007083 ↗
13. Cooling rate effects in sodium silicate glasses: bridging the gap between molecular dynamics simulations and experiments10.1063/1.4998611 ↗
14. Transport mechanisms in alkali silicate glasses10.1016/0022-3093(85)90341-2 ↗
15. Molecular dynamics study of the mechanism of ion transport in lithium silicate glasses: characteristics of the potential energy surface and structures10.1103/PhysRevB.69.144207 ↗
16. Complete identification of alkali sites in ion conducting lithium silicate glasses: a computer study of ion dynamics10.1103/PhysRevLett.90.215901 ↗
17. On the nature of the heterogeneous dynamics of ions in ionic conducting glasses10.1016/j.jnoncrysol.2007.05.181 ↗
18. Effect of rapid quenching on electrical properties of lithium conductive glasses10.1016/0167-2738(85)90064-5 ↗
19. Effect of rapid quenching on the mixed alkali effect of glass10.1016/0167-2738(87)90005-1 ↗
20. Effect of devitrification on ion motion in lithium-disilicate glass10.1016/j.jnoncrysol.2007.04.036 ↗
21. The molecular dynamics study of lithium ion conduction in phosphate glasses and the role of non-bridging oxygen10.1021/jp990228c ↗
22. Molecular dynamics simulation of lithium diffusion in Li2O–Al2O3–SiO2 glasses10.1016/j.ssi.2003.11.015 ↗
23. Molecular dynamics simulation of the structure and hydroxylation of silica glass surfaces10.1111/j.1551-2916.2005.00352.x ↗
24. Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses10.1016/j.jnoncrysol.2011.12.114 ↗
25. Europium environment and clustering in europium doped silica and sodium silicate glasses10.1016/j.jnoncrysol.2010.11.088 ↗
26. Development of boron oxide potentials for computer simulations of multicomponent oxide glasses” [J. Am. Ceram. Soc. 102 [5]2482-2505 (2019)]10.1111/jace.16897 ↗
27. Fabrication of graded index single crystal in glass10.1038/srep44327 ↗
28. Evolution of glass structure during femtosecond laser assisted crystallization of LaBGeO5 in glass10.1016/j.jnoncrysol.2020.120396 ↗
29. DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package10.1016/S0263-7855(96)00043-4 ↗
30. Effects of surface orientation and termination plane on glass-to-crystal transformation of lithium disilicate by molecular dynamics simulations
31. Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: a molecular dynamics study10.1016/j.jnoncrysol.2006.05.025 ↗
32. Continuously broken ergodicity10.1063/1.2731774 ↗
33. The structural role of aluminum in silicate melts—a Raman spectroscopic study at 1 atmosphere
34. Oxygen transport and surface exchange properties of Sr0.5Sm0.5CoO3−δ10.1016/j.ssi.2012.11.024 ↗
35. Structure, dynamics, and electronic properties of lithium disilicate melt and glass10.1063/1.2345060 ↗
36. Structure of sodium aluminosilicate glasses
37. M. Collin, M. Fournier, P. Frugier, T. Charpentier, M. Moskura, L. Deng, M. Ren, J. Du, S. Gin, Structure of International simple glass and properties of passivating layer formed in circumneutral pH conditions, 2 (2018).10.1038/s41529-017-0025-y ↗
38. Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations10.1063/1.4816378 ↗
39. Local structure of silicate glasses10.1038/293611a0 ↗
40. A neutron diffraction, isotopic substitution study of the structure of Li2O•2SiO2 glass10.1016/S0022-3093(98)00554-7 ↗
41. The structure of alkali silicate glasses10.1016/0022-3093(92)90102-P ↗
42. The medium range structure of sodium silicate glasses: a molecular dynamics simulation10.1016/j.jnoncrysol.2004.08.264 ↗
43. Crucial effect of angular flexibility on the fracture toughness and nano-ductility of aluminosilicate glasses10.1016/j.jnoncrysol.2016.10.020 ↗
44. A simple method to predict the nucleation mechanism in glass10.1016/0022-3093(91)90459-J ↗
45. GULP: a computer program for the symmetry-adapted simulation of solids10.1039/a606455h ↗
46. Transport properties and Stokes-Einstein relation in a computer-simulated glass-forming Cu33.3Zr66.7 melt10.1103/PhysRevB.83.224201 ↗
47. Structural origin of the thermal and diffusion behaviors of lithium aluminosilicate crystal polymorphs and glasses10.1111/jace.14292 ↗
48. Dynamics of sodium in sodium disilicate: channel relaxation and sodium diffusion10.1103/PhysRevLett.88.125502 ↗
49. Cation clustering in lithium silicate glasses: quantitative description by solid-state NMR and molecular dynamics simulations10.1103/PhysRevB.72.064207 ↗
50. From pockets to channels: density-controlled diffusion in sodium silicates10.1103/PhysRevB.83.184118 ↗