The pressure-induced phase transition(s) of $$\hbox {ZrSiO}_4$$: revised
The pressure-induced phase transition(s) of $$\hbox {ZrSiO}_4$$: revised
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$$hbox {ZrSiO}_4$$ 的压力诱导相变：修订
DOI：
10.1007/s00269-019-01041-1
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发表时间：
2019
影响因子：
1.4
通讯作者：
Alvaro
中科院分区：
文献类型：
--
作者：
Mihailova;Waeselmann;Stangarone;Prencipe;Alvaro
通过密度泛函理论(DFT)计算(Stangarone等人)预测了新的高压低对称性相(空间群)的存在。在Am矿物中，2019b)，由高达25.3 Gpa的现场高压拉曼光谱分析实验证实。这种新的多晶型是由锆石通过软模驱动的位移相变发展而来的。软模波数的Cochran律型压力依赖关系表明，锆石对Hpls的临界压力=20.98±0.02 Gpa。锆石硬模的声子压缩系数在GpA附近的增加以及里德硬模的声子压缩系数的增加标志着锆石相对于里德石在热力学上亚稳的压力，实验测定的值与DFT模拟得到的锆石-里德石平衡转变压强很好地一致。然而，在室温下，没有足够的动力来重建原子键，在1.4 Gpa以上发生了向锐钛矿相的重构转变，这表明在室温下，HPLS相是锆石和锐钛矿间的结构桥梁。声子模在范围内的压力依赖关系表明，系统中的重建相变是由能量共振和来自母相和合成相的硬模的混合触发的。
The existence of a new high-pressure low-symmetry (HPLS)phase (space group), which has been predicted by density-functional-theory (DFT) calculations (Stangarone et al. in Am Mineral, 2019b), is experimentally confirmed by in situ high-pressure Raman spectroscopic analysis up to 25.3 GPa. The newpolymorph is developed from zircon via a soft-mode-driven displacive phase transition. The Cochran-law-type pressure dependency of the soft-mode wavenumber reveals a zircon-to-HPLS critical pressure= 20.98 ± 0.02 GPa. The increase in the phonon compressibilities of the zircon hard mode nearatGPa as well as of the reidite hard mode nearatmarks the pressure above which zircon becomes thermodynamically metastable with respect to reidite; the experimentally determined value ofis in good accordance with the equilibrium zircon–reidite transition pressure derived from DFT simulations. However, at room temperature, there is not enough driving force to rebuild the atomic linkages and the reconstructive transition to reidite happens1.4 GPa above, indicating that at room temperature, the HPLS phase is a structural bridge between zircon and reidite. The pressure dependencies of the phonon modes in the rangereveal that the reconstructive phase transition in thesystem is triggered by energy resonance and admixture of hard modes from the parent and resultant phase.
影响因子：
1.4
作者：
Binvignat, Felipe A. Pina;Malcherek, Thomas;Mihailova, Boriana
通讯作者：
Mihailova, Boriana
用于压力测量的红宝石 R 线的模型线形分析
DOI：
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发表时间：
1985
期刊：
影响因子：
--
作者：
R. Munro;G. Piermarini;S. Block;W. Holzapfel
通讯作者：
W. Holzapfel