Structure and triclustering in Ba-Al-O glass

L B Skinner, A C Barnes, Philip S Salmon, H E Fischer, James W E Drewitt, V Honkimäki

Research output: Contribution to journalArticle

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Abstract

Glass-forming ability in the (BaO) x(Al 2O 3) 1-x system (0≤x≤1) was investigated by using the containerless aerodynamic levitation and laser-heating method. The main glass-forming region was found to occur for 0.40(2) ≤x≤ 0.48(2), where there is insufficient oxygen to form an ideal network of corner-sharing AlO 4 tetrahedra in which the oxygen atoms are twofold coordinated, with another narrow glass-forming region at x = 0.62(2) around the eutectic composition. The glass corresponding to x = 0.4 was chosen for further investigation by using both neutron and x-ray diffraction, and a detailed atomistic model was built by applying a combination of molecular dynamics and reverse Monte Carlo methods. The results show a network structure based predominantly on corner-sharing tetrahedral AlO 4 motifs in which triclusters (OAl 3 units formed by three tetrahedral Al atoms sharing a common vertex) play an integral part, with as many as 21% of the oxygen atoms involved in these configurations. The barium ions bind to an average of 7.4 O atoms, most of which are twofold-coordinated bridging oxygen atoms. The larger size of barium compared to calcium narrows the range of glass-forming compositions in alkaline-earth aluminates such that the main glass-forming range corresponds to a regime in which an oxygen-deficient Al-O network is stabilized by the formation of triclusters.
Original languageEnglish
Article number064201
JournalPhysical Review B
Volume85
Issue number6
DOIs
Publication statusPublished - 22 Feb 2012

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Glass
glass
Oxygen
Atoms
oxygen atoms
Barium
barium
aluminates
Laser heating
laser heating
levitation
oxygen
Chemical analysis
aerodynamics
tetrahedrons
eutectics
Eutectics
Monte Carlo method
atoms
Molecular dynamics

Cite this

Skinner, L. B., Barnes, A. C., Salmon, P. S., Fischer, H. E., Drewitt, J. W. E., & Honkimäki, V. (2012). Structure and triclustering in Ba-Al-O glass. Physical Review B, 85(6), [064201]. https://doi.org/10.1103/PhysRevB.85.064201

Structure and triclustering in Ba-Al-O glass. / Skinner, L B; Barnes, A C; Salmon, Philip S; Fischer, H E; Drewitt, James W E; Honkimäki, V.

In: Physical Review B, Vol. 85, No. 6, 064201, 22.02.2012.

Research output: Contribution to journalArticle

Skinner, LB, Barnes, AC, Salmon, PS, Fischer, HE, Drewitt, JWE & Honkimäki, V 2012, 'Structure and triclustering in Ba-Al-O glass', Physical Review B, vol. 85, no. 6, 064201. https://doi.org/10.1103/PhysRevB.85.064201
Skinner LB, Barnes AC, Salmon PS, Fischer HE, Drewitt JWE, Honkimäki V. Structure and triclustering in Ba-Al-O glass. Physical Review B. 2012 Feb 22;85(6). 064201. https://doi.org/10.1103/PhysRevB.85.064201
Skinner, L B ; Barnes, A C ; Salmon, Philip S ; Fischer, H E ; Drewitt, James W E ; Honkimäki, V. / Structure and triclustering in Ba-Al-O glass. In: Physical Review B. 2012 ; Vol. 85, No. 6.
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