Pressure-induced phase transition toward high symmetry in zero-strain Li2TiO3
Pressure-induced phase transition toward high symmetry in zero-strain Li2TiO3
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DOI：
10.1039/d2cp05782d
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发表时间：
2023-05-10
影响因子：
3.3
通讯作者：
Zhang，Hongyan
中科院分区：
文献类型：
--
作者：
Qi，Wenming;Abdugopur，Hadiqa;Zhang，Hongyan
Li2TiO3作为一种典型的层状氧化物材料，以其富锂和“零应变”的特性在能源革命和军事工业领域引起了广泛关注。然而，其在高压下的相变行为仍不清楚。在此，我们通过原位高压拉曼实验和300 K的第一性原理计算，报道了纳米多晶Li2TiO3在43 GPa下从单斜相到更高对称性相的二阶相变。经实验和计算验证，Li2TiO3中层状氧化物-TiO6的畸变在相变中至关重要。通过调节八面体-TiO6层之间的间隙，我们提出了一种潜在的Li2TiO3结构模型，用于提高锂离子电池的电化学性能。我们的研究结果表明，基于其高压相，Li2TiO3 是锂离子电池层状正极材料和固体氚增殖材料的有前途的候选者。
As a typical layered oxide material, Li2TiO3 has attracted considerable attention in the energy revolution and military industries, owing to its lithium-rich and “zero-strain” characteristics. However, its phase-transition behavior under high pressure remains unclear. Herein, we report a second-order phase transition from the monoclinic phase to a higher-symmetry phase in nano-polycrystalline Li2TiO3 at 43 GPa by in situ high-pressure Raman experiments and first-principles calculations at 300 K. As validated by the experiments and calculations, the distortion of layered oxide-TiO6 in Li2TiO3 is crucial in the phase transition. By modulating the gap between octahedral-TiO6 layers, we propose a potential Li2TiO3 structural model for improving the electrochemical performance of lithium-ion batteries. Our findings suggest that, based on its high-pressure phase, Li2TiO3 is a promising candidate for layered cathode materials and solid tritium breeding materials for lithium-ion batteries.