Structural Evolution and Coordination Behavior of Ta5+ in Binary Li2O-Ta2O5 Melts: In Situ High-Temperature Raman and High-Energy X-ray Diffraction Studies.

Xiang Xia¹, Jinglin You¹, Meiqin Sheng¹, Longxing Zhang¹, Guopeng Liu¹, Yufan Zhao¹, Feiyan Xu¹, Yong Liu¹, Jiawen Lu¹, Qingli Zhang², Songming Wan², Liming Lu³, Kai Tang⁴

¹State Key Laboratory of Advanced Special Steel & Shanghai Key Laboratory of Advanced Ferrometallurgy & School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.

²Anhui Key Laboratory for Photonic Devices and Materials, Anhui Institute of Optics and Hyperfine Mechanics, Chinese Academy of Sciences, Hefei 230031, China.

³Queensland Centre for Advanced Technologies, Technology Court, CSIRO Mineral Resources, Pullenvale, Queensland 4069, Australia.

⁴SINTEF Industry, Trondheim 7094, Norway.

PubMed DOI

Abstract

This study aims to elucidate the structural evolution of Ta5+ in the binary Li2O-Ta2O5 melts. The melt structure was characterized by using in situ high-temperature Raman spectroscopy. Combined with constructed Ta-O cluster models and quantum chemistry ab initio calculations to simulate Raman spectra, quantitative analysis of different coordination structures in melts was achieved by the deconvolu…

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