论文标题
石墨形式是通过an灭螺钉位错的形式
Graphite forms via annihilation of screw dislocations
论文作者
论文摘要
石墨是碳的热力学稳定形式,但很难合成。石墨形成的关键步骤是在高温下($> $> $ 2300〜 $^{\ circ} $ c)去除缺陷,该缺陷允许石墨片段重新排列为有序的结晶岩。我们发现控制射素化的关键缺陷是螺钉脱位,它会在螺旋楼梯等层中绕过层,抑制了石墨层的侧向生长($ L_A $),并防止Bernal石墨的AB堆叠。高分辨率透射电子显微镜(HRTEM)将螺钉鉴定为石墨氯化物(PVC)中焦点深度狭窄的焦距。平行石化片段的分子动力学模拟证实,在加热过程中,螺钉自发形成,并具有更高的退火驱动螺钉歼灭和结晶石生长。绘画的时间演变是通过X射线衍射(XRD)跟踪的,显示了$ L_A $的生长以及与螺钉歼灭的分子动力学一致的层间间距的降低。这种机械洞察力增加了降低屏障的机会,并扩大了可以变成石墨的碳质材料的范围,从而降低了用于锂离子电池,碳纤维和用于冶炼的电极的合成石墨成本。
Graphite is the thermodynamically stable form of carbon, and yet is remarkably difficult to synthesise. A key step in graphite formation is the removal of defects at high temperature ($>$2300~$^{\circ}$C) that allow graphenic fragments to rearrange into ordered crystallites. We find the critical defect controlling graphitisation is a screw dislocation that winds through the layers like a spiral staircase, inhibiting lateral growth of the graphenic crystallites ($L_a$) and preventing AB stacking of Bernal graphite. High-resolution transmission electron microscopy (HRTEM) identifies screws as interdigitated fringes with narrow focal depth in graphitising polyvinyl chloride (PVC). Molecular dynamics simulations of parallel graphenic fragments confirm that screws spontaneously form during heating, with higher annealing temperature driving screw annihilation and crystallite growth. The time evolution of graphitisation is tracked via X-ray diffraction (XRD), showing the growth of $L_a$ and reduction of the interlayer spacing consistent with molecular dynamics of screw annihilation. This mechanistic insight raises opportunities to lower the barrier for graphitisation as well as broadening the range of carbonaceous materials that can turn into graphite, thereby lowering the cost of synthetic graphite used in lithium-ion batteries, carbon fibre, and electrodes for smelting.