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Structural properti...
Structural properties of liquid Al2O3 : A molecular dynamics study
- Article/chapterEnglish2000
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Numbers
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LIBRIS-ID:oai:DiVA.org:kth-19639
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-19639URI
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https://doi.org/10.1103/PhysRevE.61.2723DOI
Supplementary language notes
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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QC 20100525
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Molecular dynamics (MD) simulations of liquid aluminum oxide (Al2O3) were carried out on a system with up to 1800 particles, using a pairwise potential. All simulations were done in the microcanonical ensemble, for two densities, 3.0 and 3.175 g/cm(3), at temperatures of 2200, 2600, and 3000 K. A detailed analysis of the interatomic distances, given by the partial pair-distribution functions and the bond-angles distribution, reveals that in the liquid state there is st short range order dominated by a somewhat distorted (AlO4)(5-) tetrahedron, in agreement with recent experimental measurements. This conclusion is supported by the distribution of nearest-neighbor coordinations, where more than 60% of Al atoms have four O as nearest neighbors. This finding does not change over the explored temperature range. Because of the presence of twofold rings, the connectivity of (AlO4)(5-) units consists of corner, edge, and face sharing tetrahedra. Based in this structural information, i.e., bond lengths, coordination numbers, bond-angle distributions, and ring statistics, our MD simulation allows us to put forward a possible structure of liquid Al2O3.
Subject headings and genre
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aluminum-oxide
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system cao-mgo-al2o3-sio2
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gamma-alumina
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bulk moduli
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simulation
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transformation
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polymorphs
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pressure
Added entries (persons, corporate bodies, meetings, titles ...)
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Belonoshko, Anatoly B.
(author)
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Ahuja, R.
(author)
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Johansson, Börje
(author)
Related titles
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In:Physical Review E. Statistical, Nonlinear, and Soft Matter Physics61:3, s. 2723-27291063-651X1095-3787
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