论文标题
通过进化算法，在TPA压力方面动态稳定的氟的稳定相
Ground state dynamically stable phases for fluorine in the TPa pressure regime by evolutionary algorithms
论文作者
论文摘要
在这项工作中，我们采用了\ textIt {ab intio}方法与进化算法相结合，用于在Terapascal（TPA）制度中搜索稳定结构的稳定结构。我们使用USPEX代码进行了几次结构搜索，这是从1到5 TPA的压力进行的，并考虑了每个单元格的16个原子，以表明所选压力。我们的发现通过验证氟从分子形式（$ cmca $）转化为中间聚合物形式之前，部分支持了最近的研究。实际上，高压下氟的候选结构之间的焓比表明，从分子期$ cmca $转变为$ pm \ bar \ bar \ bar {3} n $ Extendend结构，在2.7 TPA处，后来的线性链和独立原子与先前的相互矛盾的报告不满意，该报告与其他相互矛盾的报告不满意，以其他相互构想的形式，以使其与三个中的相互关闭形式相关，以使3层均呈现为3型晶体的晶体，并构成了3个晶体的状态。
In this work, we employed \textit{ab initio} methods combined with evolutionary algorithms for searching stable structures for fluorine in the terapascal (TPa) regime. We performed several structural searches using the USPEX code, at pressures that spanned from 1 to 5 TPa and considered up to 16 atoms per cell for selected pressures. Our findings partially support recent studies by validating the transformation of fluorine from a molecular form, $Cmca$, into an intermediate polymeric form before its eventual dissociation. In fact, the enthalpy comparisons between candidate structures of fluorine at high pressure show a direct transition from the molecular phase $Cmca$ into a $Pm\bar{3}n$ extended structure at 2.7 TPa, the later consisting of linear chains and independent atoms, which disagrees with previous conflicting reports that proposed other intermediate phases to also exist as stable crystalline forms close to 3 TPa.
