In situ pair distribution function analysis of crystallizing Fe-silicate melts

Nienhuis, Emily T.; Tuheen, Manzila I.; Du, Jincheng; McCloy, John S.

doi:10.1007/s10853-020-05643-x

Cited by 12 publications

(13 citation statements)

References 47 publications

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“…In addition to experimental data, a structural description provided by modelling approaches is usually required to reveal many structural aspects. This can be readily obtained from diffraction data using methods such as reverse Monte Carlo (RMC) or Empirical Potential Structure Refinement (EPSR) [Majérus et al, 2004, Nienhuis et al, 2021. Comparatively to glasses, structural data for liquids are lacking, which preclude an evaluation of the glass/melt comparison and do not offer experimental validation for developing new, more accurate potentials in molecular dynamics (MD) simulations [Shih et al, 2021].…”

Section: Introductionmentioning

confidence: 99%

Structure from glass to melt: a case study along the MgSiO 3 –CaSiO 3 join using neutron and X-ray diffraction

Cormier¹,

Hennet²,

Lelong³

et al. 2022

Comptes Rendus. Géoscience

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Glass and melt structures are inherently complex and disordered with significant changes expected to occur with temperature. In the present paper, a comparison of the structure of glasses and liquids along the MgSiO 3 -CaSiO 3 join is carried out using neutron and X-ray diffraction (XRD). Empirical Potential Structure Refinement (EPSR) simulations were used to fit the experimental data. The average coordination number (CN) and site distribution is obtained for Mg and Ca showing distinct sites between the two cations and higher coordinated sites in the liquids. The major glass to melt modifications is observed at the scale of intermediate range order (IRO) by rearrangement of the (Ca,Mg)-Si and (Ca,Mg)-(Ca,Mg) connections. The structural evolution with temperature, especially concerning the cationic environments, illustrates the differences between glass and melt organization. These changes highlight the important contribution of cations to thermodynamical properties, diffusion and glass forming ability.

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Section: Introductionmentioning

confidence: 99%

Structure from glass to melt: a case study along the MgSiO 3 –CaSiO 3 join using neutron and X-ray diffraction

Cormier¹,

Hennet²,

Lelong³

et al. 2022

Comptes Rendus. Géoscience

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“…To predict correct trajectories and melt structure at high temperature, there is a correction term at short interatomic distances that were included in this potential set 59 . This empirical potential has been successfully used in diverse multicomponent glass systems and efficiently derived the structures and properties 30,60–65 …”

Section: Methodologies and Simulation Detailsmentioning

confidence: 99%

“…59 This empirical potential has been successfully used in diverse multicomponent glass systems and efficiently derived the structures and properties. 30,[60][61][62][63][64][65] MD simulations were performed to generate the glass structures with compositions shown in Table 2 with a simulated melt and quench process by using the DL_POLY 2.20 software package developed by Smith and Forester at Daresbury Laboratory, UK. 65 For short-range interactions, the cut-off distance remained to be 8 Å.…”

Section: Methodologies and Simulation Detailsmentioning

confidence: 99%

Effect of modifier cation field strength on the structures of magnesium oxide containing aluminoborosilicate glasses

Tuheen

2022

Int J of Appl Glass Sci

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Network glass structures are commonly characterized by the network formers and their linkage but modifiers can also play an important role on various features of glass structures. In this work, we investigated the effect of cation field strength (CFS) of common modifier cations with large differences of CFS on the structures of aluminoborosilicate glasses by performing molecular dynamics (MD) simulations with recently developed potentials. It was found that modifier cations with higher CFS such as Mg 2+ significantly reduced the fraction of fourfold coordinated boron, suggesting that the cations with higher field strength favor nonbridging oxygen generation in the silicate network and are less effective for charge compensation. The findings from our MD simulations are compared with the results from NMR and Raman spectroscopy studies in the literature as well as those from other MD simulations. Insights of the CFS effect on glass structures and the structural role of Mg 2+ ions are gained from these simulations results and related discussions.

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“…To overcome the limitations of simulations based on physical knowledge [Berthier and Ediger, 2020, Wright, 2020, simulations based on experimental data-e.g., reverse Monte Carlo (RMC) simulations [Biswas et al, 2004, Keen andMcGreevy, 1990] or empirical potential structure refinement (EPSR) simulations [Nienhuis et al, 2021, Soper, 2005, Weigel et al, 2008-have been proposed to invert experimental data (i.e., structural signatures of the real underlying atomic structure) into a threedimensional atomic structure. In detail, RMC simulations adopt an MC search algorithm [Allen and Tildesley, 2017] wherein a series of MC moves (e.g., random displacement of atoms) is performed so as to eventually obtain a glass structure that satisfies the structural constraints provided by experiments [McGreevy, 2001, McGreevy andPusztai, 1988].…”

Section: Experimental-data-based Simulationsmentioning

confidence: 99%

“…As compared to RMC, EPSR simulations tend to yield more realistic structures (which satisfy some basic stability constraints imposed by the empirical potential). However, the accuracy of EPSR simulations can be limited by the choice of the analytical form that is adopted for the empirical potential [Nienhuis et al, 2021, Soper, 2005, Weigel et al, 2008.…”

Section: Experimental-data-based Simulationsmentioning

confidence: 99%

Challenges and opportunities in atomistic simulations of glasses: a review

Liu¹,

Zhao²,

Zhou³

et al. 2022

Comptes Rendus. Géoscience

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Atomistic modeling and simulations have been pivotal in our understanding of the glassy state. Indeed, atomistic modeling offers direct access to the structure and dynamics of atoms in glasses-which is typically hidden from conventional experiments. Simulations also offer a more economical, faster alternative to systematic experiments to decode composition-property relationships and accelerate the discovery of new glasses with desirable properties and functionalities. However, the atomistic modeling of glasses remains plagued by a series of challenges, e.g., high computational cost, limited accessible timescale, lack of accurate interatomic forcefields, etc. These challenges often result in the existence of discrepancies between simulation and experimental data, thereby limiting the predictive power of atomistic modeling. Here, we review recent accomplishments and remaining challenges facing the atomistic modeling of glasses. We discuss future opportunities offered by the seamless integration of simulations, knowledge, experiments, and machine learning in advancing glass modeling to a new era.Résumé. La modélisation et simulations atomiques ont joué un rôle important pour notre connaissance de l'état vitreux. En effet, la modélisation atomique offre un accès direct à la structure et dynamique des atomes dans les verres -qui n'est typiquement pas accessible par les techniques expérimentales classiques. Les simulations offrent également une alternative économique et rapide aux expériences systématiques pour décoder les relations composition-propriétés et accélérer la découverte de nouveaux verres offrant des propriétés et fonctionnalités de choix. Cependant, la modélisation atomique des verres reste limitée par une série de défis, par exemple, le coût de calcul élevé, l'échelle de temps accessible limitée, le manque de champs de force interatomiques précis, etc. Ces défis induisent souvent l'existence de divergences entre les résultats simulés et expérimentaux, ce qui limite le pouvoir prédictif de la modélisation atomistique. Dans cette contribution, nous passons en revue les

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In situ pair distribution function analysis of crystallizing Fe-silicate melts

Cited by 12 publications

References 47 publications

Structure from glass to melt: a case study along the MgSiO 3 –CaSiO 3 join using neutron and X-ray diffraction

Structure from glass to melt: a case study along the MgSiO 3 –CaSiO 3 join using neutron and X-ray diffraction

Effect of modifier cation field strength on the structures of magnesium oxide containing aluminoborosilicate glasses

Challenges and opportunities in atomistic simulations of glasses: a review

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