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Structure and triclustering in Ba-Al-O glass


Reference:

Skinner, L. B., Barnes, A. C., Salmon, P. S., Fischer, H. E., Drewitt, J. W. E. and Honkimäki, V., 2012. Structure and triclustering in Ba-Al-O glass. Physical Review B, 85 (6), 064201.

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    Official URL:

    http://dx.doi.org/10.1103/PhysRevB.85.064201

    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.

    Details

    Item Type Articles
    CreatorsSkinner, L. B., Barnes, A. C., Salmon, P. S., Fischer, H. E., Drewitt, J. W. E. and Honkimäki, V.
    DOI10.1103/PhysRevB.85.064201
    DepartmentsFaculty of Science > Physics
    Publisher StatementSalmon_PRB_2012_85_064201.pdf: Skinner, L. B., Barnes, A. C., Salmon, P. S., Fischer, H. E., Drewitt, J. W. E. and Honkimäki, V., 2012. Structure and triclustering in Ba-Al-O glass. Physical Review B, 85 (6), 064201. Copyright (2012) by the American Physical Society
    RefereedYes
    StatusPublished
    ID Code29431

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