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'Computer synthesis' of B2O3 polymorphs

Takada, A; Catlow, CRA; Price, GD; (2003) 'Computer synthesis' of B2O3 polymorphs. PHYSICS AND CHEMISTRY OF GLASSES , 44 (2) 147 - 149.

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A previously developed interatomic potential, which can reproduce the crystal structure of both phases of B2O3 is used. By manipulating atomic topology, we succeed in synthesising seven new polymorphic structures Of B2O3, starting from three known crystal structures (B2O3, HBO2 and Cs2O.9B(2)O(3)), by using energy minimisation techniques. Their structures differ in the connecting manner of BO3 units and in the content of the boroxol rings. The relation between the densities and the boroxol ring contents of calculated polymorphs suggests two possible structures that have the density of vitreous B2O3 and their boroxol ring contents are about 50 and 75%, respectively. The analysis of the latter structure explains the intermediate order feature that satisfies both the glass density and the high boroxol ring content.

Type: Article
Title: 'Computer synthesis' of B2O3 polymorphs
URI: http://discovery.ucl.ac.uk/id/eprint/99211
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