Structures and Stability of Iron Halides at the Earth's Mantle and Core Pressures: Implications for the Missing Halogen Paradox
Structures and Stability of Iron Halides at the Earth's Mantle and Core Pressures: Implications for the Missing Halogen Paradox
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地幔和地核压力下卤化铁的结构和稳定性：对卤素缺失悖论的影响
DOI：
10.1021/acsearthspacechem.8b00034
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发表时间：
2018
影响因子：
3.4
通讯作者：
Tse John S
中科院分区：
文献类型：
--
作者：
Du XiangPo;Wang Ziwei;Wang Hongbo;Iitaka Toshiaki;Pan Yuanming;Wang Hui;Tse John S
重卤素Cl、Br和I的陆地丰度相对于根据其挥发性预测的丰度减少了大约一个数量级。对于这种卤素缺失的悖论，一个合理的解释是它们被封存在地核中。因此，地核中的重卤素可能与主导元素Fe结合联合收割机，形成铁卤化物，对地球内核的性质和动力学演化产生潜在的重要影响。在这项研究中，稳定的铁卤化物相已被预测的第一原理结构搜索在四个压力对应的地幔和地核。在360 GPa（对应于内核），最稳定的氯化铁是CsCl型FeCl，支持轻元素杂质可以稳定体心立方Fe结构的假设。在地核的压力下，还观察到碘的化学性质从电子受体变为电子供体。这个...
The terrestrial abundance of heavy halogens Cl, Br, and I is depleted by approximately one order of magnitude relative to those predicted on the basis of their volatilities. One plausible explanation for this missing halogen paradox is their sequestration into the Earth’s core. Therefore, heavy halogens in the core may combine with the dominant element, Fe, to form iron halides that potentially exert important effects on the properties and dynamic evolution of the Earth’s inner core. In this study, stable iron halide phases have been predicted from first-principles structural searches at four pressures corresponding to those at the Earth’s mantle and core. At 360 GPa (corresponding to the inner core), the most stable iron chloride is CsCl-type FeCl, supporting the hypothesis that light-element impurities can stabilize the body-centered cubic Fe structure. At pressures of the Earth’s core, it is also observed that the chemical nature of iodine changes from an electron acceptor to an electron donor. This ch...