论文标题
从Mg $ _2 $ geo $ _4 $ of订单订单过渡的订阅订单过渡的预测：对超级地幔的性质的影响
Ab initio prediction of an order-disorder transition in Mg$_2$GeO$_4$: implication for the nature of super-Earth's mantles
论文作者
论文摘要
在这里，我们提出了从$ i \ bar {4} 2d $ -type到th $ _3 $ _3 $ _4 $ _4 $ -Type阶段的订单订单过渡（ODT）的从头开始的预测。这种不常见的预测是通过在56个原子超级电池中对原子构型进行高通量抽样来实现的，然后进行了Boltzmann集合统计计算。 mg $ _2 $ geo $ _4 $是$ i \ bar {4} 2d $ -type mg $ _2 $ sio $ _4 $的低压类似物，这是一个预测的超级地面的主要行星形成阶段。因此，预计在$ i \ bar {4} 2d $ -type mg $ _2 $ sio $ _4 $中会产生类似的ODT，这将影响这些行星的内部结构和动态。 $ _3 $ p $ _4 $ -type阶段的预测在毫克$ _2 $ _2 $ _4 $中，进一步增强了在极压力下，在极端压力下的地球/行星形成硅酸盐的晶体结构与极端压力下的硅酸盐和氧化物之间的关系。
Here we present an ab initio prediction of an order-disorder transition (ODT) from $I\bar{4}2d$-type to a Th$_3$P$_4$-type phase in the cation sublattices of Mg$_2$GeO$_4$, a post-post-perovskite (post-PPv) phase. This uncommon type of prediction is achieved by carrying out a high-throughput sampling of atomic configurations in a 56-atom supercell followed by a Boltzmann ensemble statistics calculation. Mg$_2$GeO$_4$ is a low-pressure analog of $I\bar{4}2d$-type Mg$_2$SiO$_4$, a predicted major planet-forming phase of super-Earths' mantles. Therefore, a similar ODT is anticipated in $I\bar{4}2d$-type Mg$_2$SiO$_4$ as well, which should impact the internal structure and dynamics of these planets. The prediction of this Th$_3$P$_4$-type phase in Mg$_2$GeO$_4$ enhances further the relationship between the crystal structures of Earth/planet-forming silicates and oxides at extreme pressures and those of rare-earth sesquisulfides at low pressures.
