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dc.contributor.author Skinner, Lawrie B.
dc.contributor.author Barnes, Adrian C.
dc.contributor.author Salmon, Philip S.
dc.contributor.author Hennet, Louis
dc.contributor.author Fischer, Henry E.
dc.contributor.author Benmore, Chris J.
dc.contributor.author Kohara, Shinji
dc.contributor.author Weber, J. K. Richard
dc.contributor.author Bytchkov, Aleksei
dc.contributor.author Wilding, Martin C.
dc.contributor.author Parise, John B.
dc.contributor.author Farmer, Thomas O.
dc.contributor.author Pozdnyakova, Irina
dc.contributor.author Tumber, Sonia K.
dc.contributor.author Ohara, Koji
dc.date.accessioned 2013-07-13T04:15:27Z
dc.date.available 2013-07-13T04:15:27Z
dc.date.issued 2013-01-03
dc.identifier.citation Skinner , L B , Barnes , A C , Salmon , P S , Hennet , L , Fischer , H E , Benmore , C J , Kohara , S , Weber , J K R , Bytchkov , A , Wilding , M C , Parise , J B , Farmer , T O , Pozdnyakova , I , Tumber , S K & Ohara , K 2013 , ' Joint diffraction and modeling approach to the structure of liquid alumina ' Physical Review B , vol. 87 , no. 2 , 024201 . https://doi.org/10.1103/PhysRevB.87.024201 en
dc.identifier.issn 1098-0121
dc.identifier.other PURE: 1408216
dc.identifier.other PURE UUID: 52b0de84-8ca3-444f-8226-75d9fa716ae6
dc.identifier.other WOS: 000313029800002
dc.identifier.other Scopus: 84872238303
dc.identifier.other handle.net: 2160/9274
dc.identifier.uri http://hdl.handle.net/2160/9274
dc.description Skinner, L. B., Barnes, A. C., Salmon, P. S., Hennet, L., Fischer, H. E., Benmore, C. J., Kohara, S., Weber, J. K. R., Bytchkov, A., Wilding, M. C., Parise, J. B., Farmer, T. O., Pozdnyakova, I., Tumber, S. K., Ohara, K. (2013). Joint diffraction and modeling approach to the structure of liquid alumina. Physical Review B: Condensed Matter and Materials Physics, 87 (2). en
dc.description.abstract The structure of liquid alumina at a temperature similar to 2400 K near its melting point was measured using neutron and high-energy x-ray diffraction by employing containerless aerodynamic-levitation and laser-heating techniques. The measured diffraction patterns were compared to those calculated from molecular dynamics simulations using a variety of pair potentials, and the model found to be in best agreement with experiments was refined using the reverse Monte Carlo method. The resultant model shows that the melt is composed predominantly of AlO4 and AlO5 units, in the approximate ratio of 2:1, with only minor fractions of AlO3 and AlO6 units. The majority of Al-O-Al connections involve corner-sharing polyhedra (83%), although a significant minority involve edge-sharing polyhedra (16%), predominantly between AlO5 and either AlO5 or AlO4 units. Most of the oxygen atoms (81%) are shared among three or more polyhedra, and the majority of these oxygen atoms are triply shared among one or two AlO4 units and two or one AlO5 units, consistent with the abundance of these polyhedra in the melt and their fairly uniform spatial distribution. en
dc.format.extent 16 en
dc.language.iso eng
dc.relation.ispartof Physical Review B en
dc.rights en
dc.subject CONTROLLED PROFILE CRYSTALS en
dc.subject COORDINATION CHANGES en
dc.subject HIGH-PRESSURE en
dc.subject X-RAY-DIFFRACTION en
dc.subject COMPUTER-SIMULATION en
dc.subject UNDERCOOLED ALUMINA en
dc.subject MONTE-CARLO-SIMULATION en
dc.subject MOLECULAR-DYNAMICS SIMULATION en
dc.subject SURFACE-TENSION en
dc.subject NEUTRON-DIFFRACTION en
dc.title Joint diffraction and modeling approach to the structure of liquid alumina en
dc.type /dk/atira/pure/researchoutput/researchoutputtypes/contributiontojournal/article en
dc.description.version publishersversion en
dc.identifier.doi https://doi.org/10.1103/PhysRevB.87.024201
dc.contributor.institution Department of Physics en
dc.contributor.institution Materials Research en
dc.description.status Peer reviewed en


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