Anzellini Simone, Errandonea Daniel, Cazorla Claudio, MacLeod Simon, Monteseguro Virginia, Boccato Silvia, Bandiello Enrico, Anichtchenko Daniel Diaz, Popescu Catalin, Beavers Christine M
Diamond Light Source Ltd., Harwell Science & Innovation Campus, Diamond House, Didcot, OX11 0DE, UK.
Departamento de Física Aplicada - Instituto de Ciencia de Materiales, Matter at High Pressure (MALTA) Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100, Valencia, Spain.
Sci Rep. 2019 Oct 8;9(1):14459. doi: 10.1038/s41598-019-51037-8.
The high-pressure and high-temperature structural and chemical stability of ruthenium has been investigated via synchrotron X-ray diffraction using a resistively heated diamond anvil cell. In the present experiment, ruthenium remains stable in the hcp phase up to 150 GPa and 960 K. The thermal equation of state has been determined based upon the data collected following four different isotherms. A quasi-hydrostatic equation of state at ambient temperature has also been characterized up to 150 GPa. The measured equation of state and structural parameters have been compared to the results of ab initio simulations performed with several exchange-correlation functionals. The agreement between theory and experiments is generally quite good. Phonon calculations were also carried out to show that hcp ruthenium is not only structurally but also dynamically stable up to extreme pressures. These calculations also allow the pressure dependence of the Raman-active E mode and the silent B mode of Ru to be determined.
利用电阻加热金刚石对顶砧池,通过同步辐射X射线衍射研究了钌在高压高温下的结构和化学稳定性。在本实验中,钌在高达150 GPa和960 K的压力下保持六方密堆积(hcp)相稳定。基于在四条不同等温线上收集的数据确定了热状态方程。还表征了高达150 GPa的室温准静水压状态方程。将测量的状态方程和结构参数与使用几种交换关联泛函进行的从头算模拟结果进行了比较。理论与实验之间的一致性总体上相当好。还进行了声子计算,以表明hcp钌在极端压力下不仅结构稳定,而且动力学稳定。这些计算还可以确定Ru的拉曼活性E模式和无声B模式的压力依赖性。