Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study

Ganster, Patrick; Benoit, Magali; Kob, Walter; Delaye, Jean‐Marc

doi:10.1063/1.1724815

Cited by 105 publications

(121 citation statements)

References 41 publications

Supporting

Mentioning

102

Contrasting

Order By: Relevance

“…As a consequence, it is difficult to assign a most probable SiO interatomic distance in the 100-atoms case whereas it can be defined to 1.60Å in the 200-atoms case. These size effects have already been analyzed in a previous work (14) but the interesting point is that they disappear when the system is relaxed in the ab initio description. Indeed, the SiO RDF presented in Fig.…”

Section: Radial Distribution Functionsmentioning

confidence: 86%

See 1 more Smart Citation

Structural and vibrational properties of a calcium aluminosilicate glass: classical force-fields vs. first-principles

Ganster

Benoit

Delaye

et al. 2007

Molecular Simulation

View full text Add to dashboard Cite

Using classical and ab initio molecular-dynamics (MD) simulations, we have studied a calcium aluminosilicate glass of composition (SiO 2 ) 0.67 -(Al 2 O 3 ) 0.12 -(CaO) 0.21 . Samples with 100 and 200 atoms were generated by classical MD simulations using a potential with 3-body interactions. Although we observe, for the model with 100 atoms, finite size effects for some structural properties, these effects are substantially reduced if the glass structure is refined by the ab initio MD simulations. In addition, some structural characteristics such as the Ca-O bond length and the angular distributions are improved by the ab initio description. The structural and vibrational characteristics of these glass samples are compared to that of a glass that has been quenched from the melt using first-principles simulations. The main differences are found on the SiOSi and SiOAl angular distributions and on the apparition of high-frequency bands in the partial Ca vibrational density of states for the classically generated glass samples.

show abstract

Section: Radial Distribution Functionsmentioning

confidence: 86%

“…(14) for details about these simulations). The liquids were subsequently quenched to 300 K at a rate of 10 13 K.s −1 and the obtained glasses were simulated in the NVE ensemble at 300 K during 300 ps.…”

Section: Glass Samples Preparationmentioning

confidence: 99%

Structural and vibrational properties of a calcium aluminosilicate glass: classical force-fields vs. first-principles

Ganster

Benoit

Delaye

et al. 2007

Molecular Simulation

View full text Add to dashboard Cite

show abstract

“…23,[27][28][29][30] The BMH interatomic potentials function, composed of coulombic interaction, repulsion interaction and vander Waals force, was shown as follows,…”

Section: Simulation Methodsmentioning

confidence: 99%

Structure Analysis of CaO–SiO2–Al2O3–TiO2 Slag by Molecular Dynamics Simulation and FT-IR Spectroscopy

Zhang

Peng

et al. 2014

ISIJ Int.

View full text Add to dashboard Cite

show abstract

“…The ionic radii used for the calculation of V M , V O and C, were chosen from those reported by Shannon (21), taking into account the probable coordination number of each ion in the glass network, which was determined from an analysis of the related literature (1,(15)(16)(22)(23)(24)(25)(26)(27)(28)(29). In this way, a coordination number of 4 was assumed for Si 4+ and Al…”

Section: Glass Compositionsmentioning

confidence: 99%

Estudio de un efecto alcalinotérreo mixto sobre algunas propiedades de vidrios del sistema CaO-MgO-Al2O3-SiO2

Garza-García¹,

López-Cuevas²,

Chavarría³

et al. 2007

Bol. Soc. Esp. Ceram. Vidr.

View full text Add to dashboard Cite

In the present work, we studied a "Mixed Alkaline-Earth Effect", i.e. the non-linear behaviour showed by the glass transition temperature as well as by the compressive strength of glasses of the CaO-MgO-Al 2 O 3 -SiO 2 system, when a part of the CaO contained in them was substituted by a BaO/SrO mixture, in variable molar proportions. An important factor for the occurrence of this phenomenon was the difference in atomic weight, ionic radii and field strength of the Ba 2+ and Sr 2+ ions in comparison with those corresponding to the Ca 2+ ion. Another factor considered was the likely occurrence of a microphase separation caused by the addition of BaO and/or SrO, together with the presence of F -and Mg 2+ in the glasses. Other glass properties studied as a function of the CaO substitution level were density, glass molar volume, oxygen molar volume, packing fraction, and chemical resistance in neutral, basic and acidic aqueous media. In general, the structural reinforcement of the glass network caused by the partial substitution of CaO by a BaO/SrO mixture was accompanied by an improvement in the alkaline resistance of the materials, which were found to be suitable for applications in corrosive environments, especially in basic media. En el presente trabajo, se estudia el comportamiento no lineal mostrado por la temperatura de transición vítrea y por la resistencia a la compresión de vidrios del sistema CaO-MgO-Al 2 O 3 -SiO 2 , cuando una parte del CaO contenido en los mismos es sustituido por una mezcla de BaO/SrO, en relación molar variable. Factores importantes para que se de este comportamiento son la diferencia entre pesos atómicos, radios iónicos e intensidad de campo de los iones Ba 2+ y Sr 2+ y los del propio ión Ca 2+. Otro factor considerado ha sido la probable existencia de una separación de microfases originada por la adición de BaO y/o SrO, junto con la presencia de flúor y magnesio en los vidrios. Otras propiedades estudiadas, en función del CaO sustituido, han sido la densidad, el volumen molar del vidrio, el volumen molar del oxígeno, la fracción de empaquetamiento, y la resistencia química en medios acuosos neutros, básicos y ácidos. En general, el refuerzo estructural del retículo vítreo causado por la sustitución parcial del CaO por una mezcla de BaO/SrO viene acompañada por una mejora en la resistencia alcalina, lo que hace que estos materiales sean adecuados para aplicaciones en ambientes corrosivos y especialmente en medios básicos.

show abstract

Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study

Cited by 105 publications

References 41 publications

Structural and vibrational properties of a calcium aluminosilicate glass: classical force-fields vs. first-principles

Structural and vibrational properties of a calcium aluminosilicate glass: classical force-fields vs. first-principles

Structure Analysis of CaO–SiO2–Al2O3–TiO2 Slag by Molecular Dynamics Simulation and FT-IR Spectroscopy

Estudio de un efecto alcalinotérreo mixto sobre algunas propiedades de vidrios del sistema CaO-MgO-Al<sub>2</sub>O<sub>3</sub>-SiO<sub>2</sub>

Contact Info

Product

Resources

About