Molecular dynamics simulation of thermodynamic and structural properties of silicate glass: Effect of the alkali oxide modifiers

Jabraoui, Hicham; Achhal, El Mehdi; Hasnaoui, A.; Garden, Jean‐Luc; Vaills, Y.; Ouaskit, S.

doi:10.1016/j.jnoncrysol.2016.06.030

Cited by 64 publications

(43 citation statements)

References 63 publications

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“…The phenomenological model of the vitreous transition for a glass has a single parameter of structural order, and since this parameter manifests extreme similarity between the liquid state and the glassy state, it shows that there is no important evolution of the structure of the glass transition. This confirms the hypothesis that the glass retains the structure presented by the liquid at the glass transition temperature T g [9]. This paper represents a modest attempt to provide information on the structure, and to predict thermodynamic properties of the BaMn(Fe/V)F 7 Fluoride glass by using the structural parameter g(r) derived from the application of the Buckingham potential in the RMC simulation [5].…”

Section: Introductionsupporting

confidence: 71%

Structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass system by using the Hybrid Reverse Monte Carlo simulation

et al. 2021

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The Hybrid Reverse Monte Carlo (HRMC) simulation has been widely used as a very useful method for displaying the pair partial distribution functions (PDFs) g(r) eliminating as soon as possible the artificial satellite peaks appear by the RMC simulation. The HRMC is an extension of the RMC algorithm, which introduces an energy penalty term (potential) in the acceptance criteria.The glass retains the structure presented by the liquid at the glass transition temperature Tg, and the thermodynamic properties are influenced by these structural modifications. We are interested in this study to apply the structural parameters g(r), obtained from HRMC simulation, to determine some structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass.The calculated structural properties such as the running coordination number n(r) were in good agreement with coordination constraint. We suggest also that the structural parameters g(r) is a good tool to determine the thermodynamic properties as the energy of the system.

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Section: Introductionsupporting

confidence: 71%

Structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass system by using the Hybrid Reverse Monte Carlo simulation

et al. 2021

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“…Classical MD (vis-à-vis ab initio MD) is a promising simulation technique to address the above engineering issue as it has the ability to model real atomic and molecular systems (containing thousands to millions of atoms) (Bocharov et al 2017;Jabraoui et al 2016). Classical MD simulations are helpful in predicting mechanical (Cui et al 2017), thermal, surface and thermodynamic properties at a relatively low computational cost (Gu and Wang 2018).…”

Section: Introductionmentioning

confidence: 99%

“…In general, the interatomic potential for the covalent solids will be chosen as a combination of pair-wise interactions and interactions due to bond angle variation, e.g., Buckingham (Wei et al 2017) and Morse potentials (Xu et al 2015). For ionic solids, it will be a combination of electrostatic interaction and a repulsion term like the Born-Mayer potential (Jabraoui et al 2016). Depending on the dominant bonding nature of the ceramics, a suitable potential can be used.…”

Section: Introductionmentioning

confidence: 99%

Size-dependent disproportionation (in ~ 2–20 nm regime) and hybrid Bond Valence derived interatomic potentials for BaTaO2N

Anbalagan

Thomas

2018

Appl Nanosci

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Interatomic potentials for complex materials (like ceramic systems) are important for realistic molecular dynamics (MD) simulations. Such simulations are relevant for understanding equilibrium, transport and dynamical properties of materials, especially in the nanoregime. Here we derive a hybrid interatomic potential (based on bond valence (BV) derived Morse and Coulomb terms), for modeling a complex ceramic, barium tantalum oxynitride (BaTaO 2 N). This material has been chosen due to its relevance for capacitive and photoactive applications. However, the material presents processing challenges such as the emergence of non-stoichiometric phases during processing, demonstrating complex processing-property correlations. This makes MD investigations of this material both scientifically and technologically relevant. The BV based hybrid potential presented here has been used for simulating sintering of BaTaO 2 N nanoparticles (~ 2-20 nm) under different conditions (using the relevant canonical ensemble). Notably, we show that sintering of particles of diameter < 10 nm requires no external sintering aids such as the addition of barium sources (since stoichiometry is preserved during heat treatment in this size regime). Also, we observe that sintering of particles > 10 nm in size results in the formation of a cluster of tantalum and oxygen atoms at the interface of the BaTaO 2 N particles. This is in agreement with the experimental reports. The results presented here suggest that the potential proposed can be used to explore dynamical properties of BaTaO 2 N and related systems. This work will also open avenues for development of nanoscience-enabled aid-free sintering approaches to this and related materials.

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“…The degree of polymerization is also closely related to the diffusion of atoms in silicate. The neutron, X-ray diffraction (XRD) techniques, magic-angle spinning (MAS) nuclear magnetic resonance (NMR) [12][13] and simulation methods [14][15] have observed these phenomena. Liquid silica is a typical network forming system.…”

Section: Introduction mentioning

confidence: 99%

Molecular Dynamic Simulation of Large Model of Silica Liquid

Hà¹,

Quan²,

Hong³

et al. 2018

MaP

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We perform a molecular dynamics simulation to study the microstructure and dynamical properties in large silica model at liquid state. The models consisting of 19998 atoms were constructed under a wide range of pressure (0-20 GPa) and at 3500K temperature. Structural characteristics were clarified through the pair radial distribution function (PRDF), the distribution of SiOx coordination units and network structure. The result shows that these liquids consist of identical units SiO4, SiO5 and SiO6 and have common partial O―Si―O angle distribution. Furthermore, the major change in the diffusion mechanism under pressure is also considered and discussed. Keywords: Molecular dynamics, structure, coordination units, diffusion, network structure. References [1] Gergely Molnár, Patrick Ganster, Anne Tanguy, Physical review E 95, 043001 (2017) [2] M. M. Smedskjaer,Frontier Mater, 1(23),1,(2014)[3] B. Hehlen and D. R. Neuville. J Phys Chem B. 119 (10), 4093,( 2015)[4] T. Kawasaki, H. Tanaka, J. Phys.: Condens. Matter 22, 232102 (2010).[5] G. Calas, L. Galoisy, L. Cormier, G. Ferlat, G. Lelong,Procedia Materials Science 7, 23 (2014)[6] J. Badro, D. M. Teter, R. T. Downs, P. Gillet, R. J. Hemley, and J.L. Barrat, Phys. Rev. B 56, 5797 (1997)[7] C. Weigel, L. Cormier, G. Calas, L. Galoisy, D.T. Bowron, Phys. Rev. B 78, 064202 (2008)[8] H. Jabraoui, Y.Vaills, A. Hasnaoui, M. Badawi and S. Ouaskit, J. Phys. Chem. B 120, 13193 (2016).[9] T. K. Bechgaard eltal., J. Non-Cryst. Solids 441, 49 (2016)[10] S. K. Baggain, D. B. Ghosh, B. B. Karki, Phys. Chem. Min. 42, 393 (2015).[11] A. W.Cooper, P. Harrowell, and H. Fynewever, Phys. Rev. Lett 93, 135701 (2004).[12] J.R. Allwardt, J.F. Stebbins, B.C. Schmidt, D.J. Frost, A.C. Withers, M.M. Hirschmann, Am. Mineral. 90, 1218 (2005)[13] M. Bauchy, M. Micoulaut, Physical review B 83, 184118 (2011)[14] H. Jabraoui, E.M. Achhal, A. Hasnaoui, J.-L. Garden,Y.Vaills, S. Ouaskit, J.Non-Cryst-Solid 448,16(2016)[15] S.K. Lee, G.D. Cody, Y. Fei, B.O. Mysen, Chem. Geol. 229,162 (2006).[16] I. Jackson, Phys. Earth Planet. Inter. 1, 218 (1976) [17] B.T. Poe etal., Science 276, 1245 (1997) [18] M. Scott Shell, G.D.Pablo , Z.P. Athanassios, Phys. Rev.E 66, 011202 (2002)[19] D.I. Grimley, A.C. Wright, R.N. Sinclair, J. Non-Cryst. Solids 119, 49 (1990).[20] Mozzi R L and Warren B E, J. Appl. Crystallogr. 2 164 (1969)[21] Bauchy M, J Chem Phys. 141, 024507 (2014)[22] T. Morishita, Phys. Rev. E 72, 021201 (2005)[23] P.K. Hung, N.T.T. Ha, N.V. Hong, J. Non-Cryst. Solids 358, 1649 (2012)

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Molecular dynamics simulation of thermodynamic and structural properties of silicate glass: Effect of the alkali oxide modifiers

Cited by 64 publications

References 63 publications

Structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass system by using the Hybrid Reverse Monte Carlo simulation

Structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass system by using the Hybrid Reverse Monte Carlo simulation

Size-dependent disproportionation (in ~ 2–20 nm regime) and hybrid Bond Valence derived interatomic potentials for BaTaO2N

Molecular Dynamic Simulation of Large Model of Silica Liquid

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