Structure of Ba-Ti-Al-O glasses produced by aerodynamic levitation and laser heating

Article

关键词: MOLECULAR-DYNAMICS;    SIMULATION;    LIQUID;    DIFFRACTION;    CRYSTALLIZATION;    TRANSITIONS;    RELAXATION;    DETECTOR;    NEUTRON;    BINARY;   

DOI  :  10.1103/PhysRevB.90.094206

来源: SCIE

【 摘 要 】

Ba0.09Al0.18Ti0.12O0.61 glasses have been produced by aerodynamic levitation and laser heating. Neutron diffraction, x-ray diffraction, x-ray absorption spectroscopy, molecular dynamics simulation, and reverse Monte Carlo refinement methods have been used to obtain a detailed atomistic structural model of the glass. This model has been used to investigate its atomic coordination and network structure. It is found that the Al atoms are almost exclusively fourfold tetrahedrally coordinated to oxygen atoms. In contrast, the Ti atoms coordinate to oxygen atoms in approximately equal numbers of four-and fivefold coordinated sites with a small number of sixfold sites. The results show the presence of some tetrahedral TiO4 structural motifs although the dominant O-Ti-O bond angle occurs at 90 degrees. It is found that Al/Ti-O network structure shows strong similarities with other oxide glass forming systems although a first sharp diffraction peak is not observed. The results are used to discuss the unusual properties of the Ba-Al-Ti-O glasses produced under different quenching conditions.

【 授权许可】

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