A computer simulation study of natural silicate melts. Part I: Low pressure properties

Guillot, B.; Sator, Nicolas

doi:10.1016/j.gca.2006.11.015

Cited by 218 publications

(210 citation statements)

References 122 publications

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“…For borosilicate glass, R=0, and therefore the charges obtained are close to the values used in the Guillot-Sator potential model [8]: z Si = 1.89, z O = 0.945 and z B = 1.4175. We used these charges in this work.…”

Section: Delaye2011supporting

confidence: 76%

Borosilicate glass potentials for radiation damage simulations

Jolley

Smith

Joseph

2015

Nuclear Instruments and Methods in Physics Research Section B:

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Three borosilicate glass (SiO 2 -B 2 O 3 ) fixed charge potentials from the literature are compared [1,2,3] and their suitability for use in simulations of radiation damage is assessed.For a range of densities, we generate glass structures by quenching at 5 × 10 12 K/s using constant volume Molecular Dynamics. In each case, the bond lengths, mean bond angles, bulk modulus, melting point and displacement energy thresholds are calculated and where possible compared to experimental data. Whereas the bond lengths and mean bond angles are reasonably well predicted, we find that the potentials predict melting temperatures, bulk moduli and densities that are higher than experimental data.The displacement energy thresholds are generally lower than those for ionic crystalline materials but show a wider spread of values. However the barriers for atomic rearrangements after atoms have been displaced in the equilibrium structures are very high. This indicates that the radiation damage produced in the ballistic phase of a collision cascade is likely to persist for extended times scales in contrast to crystals where interstitials and vacancies can diffuse rapidly between successive radiation events.

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Section: Delaye2011supporting

confidence: 76%

Borosilicate glass potentials for radiation damage simulations

Jolley

Smith

Joseph

2015

Nuclear Instruments and Methods in Physics Research Section B:

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“…The COMPASS force-field was used for lubricant, 26 while the Buckingham potential, as presented in Table II, was applied for the oxide surfaces. 27,28 This potential had reproduced the thermodynamic and structural properties of FeO and Fe 2 O 3 in natural silicate melt at both low and high pressure. 27,28 The employed atomic charges for iron oxides, as presented in Table II, are a little higher than those obtained from our previous study using density functional theory (DFT) calculation.…”

Section: B Force-fieldmentioning

confidence: 86%

Thin film lubrication of hexadecane confined by iron and iron oxide surfaces: A crucial role of surface structure

Zhu

Kosasih

2015

The Journal of Chemical Physics

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. (2015). Thin film lubrication of hexadecane confined by iron and iron oxide surfaces: A crucial role of surface structure. Journal of Chemical Physics, 143 164702-1-164702-16. Thin film lubrication of hexadecane confined by iron and iron oxide surfaces: A crucial role of surface structure Abstract A comparative analysis of thin film lubrication of hexadecane between different iron and its oxide surfaces has been carried out using classical molecular dynamic simulation. An ab initio force-field, COMPASS, was applied for n-hexadecane using explicit atom model. An effective potential derived from density functional theory calculation was utilized for the interfacial interaction between hexadecane and the tribo-surfaces. A quantitative surface parameterization was introduced to investigate the influence of surface properties on the structure, rheological properties, and tribological performance of the lubricant. The results show that although the wall-fluid attraction of hexadecane on pure iron surfaces is significantly stronger than its oxides, there is a considerable reduction of shear stress of confined n-hexadecane film between Fe(100) and Fe(110) surfaces compared with FeO(110), FeO(111), Fe 2 O 3 (001), and Fe 2 O 3 (012). It was found that, in thin film lubrication of hexadecane between smooth iron and iron oxide surfaces, the surface corrugation plays a role more important than the wall-fluid adhesion strength. A comparative analysis of thin film lubrication of hexadecane between different iron and its oxide surfaces has been carried out using classical molecular dynamic simulation. An ab initio force-field, COMPASS, was applied for n-hexadecane using explicit atom model. An effective potential derived from density functional theory calculation was utilized for the interfacial interaction between hexadecane and the tribo-surfaces. A quantitative surface parameterization was introduced to investigate the influence of surface properties on the structure, rheological properties, and tribological performance of the lubricant. The results show that although the wall-fluid attraction of hexadecane on pure iron surfaces is significantly stronger than its oxides, there is a considerable reduction of shear stress of confined n-hexadecane film between Fe(100) and Fe (110)

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“…[3] Al 3+ , [4] Al 3+ , [5] Al 3+ and [6] Al 3+ . Guillot and Sator [39] studied natural silicate melts with 35-75 wt.% SiO2 and 5-15 wt.% Al2O3 (the rest includes CaO, FeO and TiO2, the composition is close to that of fly ash), and showed that Al mainly acts as a network former, with 71-75% of [4] Al, but also as a modifier with 12-22% of [5] Al. In the glassy phases of fly ash, the relative concentrations of network forming and modifying Al will change according to the local composition, spinodal decomposition processes during cooling, the diffusion of alkali and alkali earth metals, and the thermal history.…”

Section: Chemical Characteristics Of Glassy Phasesmentioning

confidence: 99%

Toward an indexing approach to evaluate fly ashes for geopolymer manufacture

Zhang

Provis

Zou

et al. 2016

Cement and Concrete Research

121

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Variations between fly ashes can lead to significant differences in the geopolymers derived from them, in both microstructural and mechanical properties. This study assesses the effect of physical, crystallographic and chemical characteristics of fly ash on geopolymerisation performance and the strength of the resulting binders. Physical and glass chemistry factors are combined to develop a comprehensive index to evaluate the suitability of fly ashes for the production of high-strength geopolymers. An equation for this index is proposed, developed using five typical low-calcium fly ashes and then validated against a further eight literature datasets, showing a good relationship between the ranking order of the calculated index and the compressive strengths of geopolymer pastes produced with comparable activator and paste Postprint of a paper published in Cement and Concrete Research, 85(2016):163-173. Version of record is available at http://dx.doi.org/10.1016/j.cemconres.2016.04.007 2 workability. This index can be used to screen the source materials, which is of significant value in moving alkali activated cements towards acceptance in practice.

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A computer simulation study of natural silicate melts. Part I: Low pressure properties

Cited by 218 publications

References 122 publications

Borosilicate glass potentials for radiation damage simulations

Borosilicate glass potentials for radiation damage simulations

Thin film lubrication of hexadecane confined by iron and iron oxide surfaces: A crucial role of surface structure

Toward an indexing approach to evaluate fly ashes for geopolymer manufacture

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