Sneed Daniel T, Smith G Alexander, Kearney John S C, Childs Christian, Park Changyong, Lawler Keith V, Salamat Ashkan, Smith Dean
Physics Division, Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA.
Department of Physics & Astronomy, University of Nevada, Las Vegas, Las Vegas, NV 89154, USA.
Philos Trans A Math Phys Eng Sci. 2023 Oct 16;381(2258):20220346. doi: 10.1098/rsta.2022.0346. Epub 2023 Aug 28.
We have analysed [Formula: see text] with a combination of synchrotron X-ray diffraction and X-ray absorption spectroscopy across a pressure range of [Formula: see text] GPa with thermal annealing by a [Formula: see text] laser allowing access to all of the known high-density polymorphs of [Formula: see text], and here report their crystallographic information. The metastability of the post-rutile [Formula: see text]-[Formula: see text] and [Formula: see text] structures in [Formula: see text] are investigated by experiment and PW-DFT simulations, revealing a complex energetic landscape and suggesting a significant dependence of the observed phases on the pressure-temperature pathway taken in experiment. This article is part of the theme issue 'Exploring the length scales, timescales and chemistry of challenging materials (Part 1)'.
我们结合同步加速器X射线衍射和X射线吸收光谱，在0至50吉帕的压力范围内对[化学式：见正文]进行了分析，并通过532纳米激光进行热退火，从而获得了[化学式：见正文]所有已知的高密度多晶型物，在此报告它们的晶体学信息。通过实验和平面波密度泛函理论（PW-DFT）模拟研究了[化学式：见正文]中后金红石型[化学式：见正文]-[化学式：见正文]和[化学式：见正文]结构的亚稳性，揭示了一个复杂的能量格局，并表明所观察到的相强烈依赖于实验中所采用的压力-温度路径。本文是主题为“探索具有挑战性材料的长度尺度、时间尺度和化学性质（第1部分）”的一部分。
