Non-thermal structural transformation of diamond driven by x-rays.

IF 2.3 2区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Structural Dynamics-Us Pub Date : 2023-10-27 eCollection Date: 2023-09-01 DOI:10.1063/4.0000193

Philip Heimann, Nicholas J Hartley, Ichiro Inoue, Victor Tkachenko, Andre Antoine, Fabien Dorchies, Roger Falcone, Jérôme Gaudin, Hauke Höppner, Yuichi Inubushi, Konrad J Kapcia, Hae Ja Lee, Vladimir Lipp, Paloma Martinez, Nikita Medvedev, Franz Tavella, Sven Toleikis, Makina Yabashi, Toshinori Yabuuchi, Jumpei Yamada, Beata Ziaja

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Abstract

Intense x-ray pulses can cause the non-thermal structural transformation of diamond. At the SACLA XFEL facility, pump x-ray pulses triggered this phase transition, and probe x-ray pulses produced diffraction patterns. Time delays were observed from 0 to 250 fs, and the x-ray dose varied from 0.9 to 8.0 eV/atom. The intensity of the (111), (220), and (311) diffraction peaks decreased with time, indicating a disordering of the crystal lattice. From a Debye-Waller analysis, the rms atomic displacements perpendicular to the (111) planes were observed to be significantly larger than those perpendicular to the (220) or (311) planes. At a long time delay of 33 ms, graphite (002) diffraction indicates that graphitization did occur above a threshold dose of 1.2 eV/atom. These experimental results are in qualitative agreement with XTANT+ simulations using a hybrid model based on density-functional tight-binding molecular dynamics.

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x射线驱动下金刚石的非热结构转变。

强x射线脉冲可以引起金刚石的非热结构转变。在SACLA XFEL设施中，泵浦x射线脉冲触发了这种相变，探针x射线脉冲产生衍射图案。从0到250 fs观察到时间延迟，x射线剂量从0.9到8.0不等 eV/原子。（111）、（220）和（311）衍射峰的强度随着时间的推移而降低，表明晶格无序。根据Debye Waller分析，观察到垂直于（111）平面的均方根原子位移显著大于垂直于（220）或（311）平面的原子位移。在33的长时间延迟 ms，石墨（002）衍射表明石墨化确实发生在1.2的阈值剂量以上 eV/原子。这些实验结果与使用基于密度泛函紧密结合分子动力学的混合模型的XTANT+模拟在质量上一致。

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来源期刊

Structural Dynamics-Us CHEMISTRY, PHYSICALPHYSICS, ATOMIC, MOLECU-PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

CiteScore

5.50

自引率

3.60%

发文量

审稿时长

16 weeks

期刊介绍： Structural Dynamics focuses on the recent developments in experimental and theoretical methods and techniques that allow a visualization of the electronic and geometric structural changes in real time of chemical, biological, and condensed-matter systems. The community of scientists and engineers working on structural dynamics in such diverse systems often use similar instrumentation and methods. The journal welcomes articles dealing with fundamental problems of electronic and structural dynamics that are tackled by new methods, such as: Time-resolved X-ray and electron diffraction and scattering, Coherent diffractive imaging, Time-resolved X-ray spectroscopies (absorption, emission, resonant inelastic scattering, etc.), Time-resolved electron energy loss spectroscopy (EELS) and electron microscopy, Time-resolved photoelectron spectroscopies (UPS, XPS, ARPES, etc.), Multidimensional spectroscopies in the infrared, the visible and the ultraviolet, Nonlinear spectroscopies in the VUV, the soft and the hard X-ray domains, Theory and computational methods and algorithms for the analysis and description of structuraldynamics and their associated experimental signals. These new methods are enabled by new instrumentation, such as: X-ray free electron lasers, which provide flux, coherence, and time resolution, New sources of ultrashort electron pulses, New sources of ultrashort vacuum ultraviolet (VUV) to hard X-ray pulses, such as high-harmonic generation (HHG) sources or plasma-based sources, New sources of ultrashort infrared and terahertz (THz) radiation, New detectors for X-rays and electrons, New sample handling and delivery schemes, New computational capabilities.

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