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

机译:X 射线驱动的金刚石非热结构转变

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摘要

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.
机译:强烈的 X 射线脉冲会导致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,探测 X 射线脉冲产生了衍射图样。观察到的时间延迟从 0 到 250 fs,X 射线剂量从 0.9 到 8.0 eV/原子不等。(111)、(220) 和 (311) 衍射峰的强度随时间而降低,表明晶格无序。从 Debye-Waller 分析中,观察到垂直于 (111) 平面的 rms 原子位移明显大于垂直于 (220) 或 (311) 平面的原子位移。在 33 ms 的长时间延迟下,石墨 (002) 衍射表明石墨化确实发生在 1.2 eV/原子的阈值剂量以上。这些实验结果与使用基于密度-功能紧密结合分子动力学的混合模型的 XTANT+ 模拟定性一致。
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