Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell
Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell
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DOI：
10.1038/s41598-019-51037-8
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发表时间：
2019-10
影响因子：
4.6
通讯作者：
S. Anzellini;D. Errandonea;C. Cazorla;S. Macleod;V. Monteseguro;S. Boccato;E. Bandiello;Daniel Diaz Anichtchenko;C. Popescu;C. Beavers
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文献类型：
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作者：
S. Anzellini;D. Errandonea;C. Cazorla;S. Macleod;V. Monteseguro;S. Boccato;E. Bandiello;Daniel Diaz Anichtchenko;C. Popescu;C. Beavers
本文用同步辐射X射线衍射技术研究了钌的高温高压结构和化学稳定性。在本实验中，钌在hcp相中保持稳定，直到150 GPa和960 K。根据四种不同等温线收集的数据确定了热状态方程。一个准流体静力学状态方程在环境温度下也已被表征高达150 GPa。测得的状态方程和结构参数进行了比较ofab initiosimulations与几个交换相关泛函的结果。理论和实验之间的一致性通常相当好。声子计算也表明，六方晶系钌不仅在结构上，而且在动力学上是稳定的极端压力。这些计算还允许的压力依赖性的拉曼activeE2g模式和silentB1g模式的Ru被确定。
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 ofab initiosimulations 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-activeE2gmode and the silentB1gmode of Ru to be determined.