论文标题
A-MN的高压结构研究：解决了三十年的奥秘
High-pressure structural study of a-Mn: solving a three decades-old mystery
论文作者
论文摘要
在A-MN结构中，在室温下，在钻石砧室中最多220 GPA的锰粉末X射线衍射研究了锰，在室温下加密功能计算（DFT）。与先前的实验和理论研究相反，该实验揭示了A-MN阶段的延长压力稳定性，直至本研究的最高压力。另一方面，计算表明，先前预测的HCP-MN相在焓上比160 GPA高于160 GPA的A-MN相。由于MN离子之间的大量电子转移，可以解释明显的差异，该电子通过在压力下的单原子离子之间形成离子键来稳定A-MN相。
Manganese, in the a-Mn structure, has been studied using synchrotron powder x-ray diffraction in a diamond anvil cell up to 220 GPa at room temperature combined with density functional calculations (DFT). The experiment reveals an extended pressure stability of the a-Mn phase up to the highest pressure of this study, in contrast with previous experimental and theoretical studies. On the other hand, calculations reveal that the previously predicted hcp-Mn phase becomes lower in enthalpy than the a-Mn phase above 160 GPa. The apparent discrepancy is explained due to a substantial electron transfer between Mn ions, which stabilizes the a-Mn phase through the formation of ionic bonding between monatomic ions under pressure.
