通过X射线衍射、拉曼光谱和从头算计算研究Sc2O3的高压结构转变

High-pressure structural transitions of Sc2O3 by X-ray diffraction, Raman spectra, and ab initio calculations.

作者信息

Liu Dan, Lei Weiwei, Li Yinwei, Ma Yanming, Hao Jian, Chen Xiaohui, Jin Yunxia, Liu Dedi, Yu Shidan, Cui Qiliang, Zou Guangtian

机构信息

State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China.

出版信息

Inorg Chem. 2009 Sep 7;48(17):8251-6. doi: 10.1021/ic900889v.

DOI:10.1021/ic900889v

PMID:19663408

Abstract

The high-pressure behavior of scandium oxide (Sc(2)O(3)) has been investigated by angle-dispersive synchrotron powder X-ray diffraction and Raman spectroscopy techniques in a diamond anvil cell up to 46.2 and 42 GPa, respectively. An irreversible structural transformation of Sc(2)O(3) from the cubic phase to a monoclinic high-pressure phase was observed at 36 GPa. Subsequent ab initio calculations for Sc(2)O(3) predicted the phase transition from the cubic to monoclinic phase but at a much lower pressure. The same calculations predicted a second phase transition at 77 GPa from the monoclinic to hexagonal phase.

摘要

通过角散射同步辐射粉末X射线衍射和拉曼光谱技术，分别在金刚石对顶砧中高达46.2吉帕和42吉帕的压力下，研究了氧化钪（Sc₂O₃）的高压行为。在36吉帕时观察到Sc₂O₃从立方相到单斜高压相的不可逆结构转变。随后对Sc₂O₃进行的从头算预测了从立方相到单斜相的相变，但压力要低得多。相同的计算预测在77吉帕时会发生从单斜相到六方相的第二次相变。