Reentrant melting of sodium, magnesium, and aluminum: General trend
Reentrant melting of sodium, magnesium, and aluminum: General trend
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DOI：
10.1103/physrevb.100.140102
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发表时间：
2019-10
影响因子：
3.7
通讯作者：
Qi-Jun Hong;A. van de Walle
中科院分区：
文献类型：
--
作者：
Qi-Jun Hong;A. van de Walle
重入熔化（一种物质的熔点开始下降超过一定的压力）被认为是一种不寻常的现象。在这些元素中，到目前为止只在非常有限的物种中观察到，例如，碱金属。我们的密度泛函理论计算表明，这种行为实际上超出了碱金属，包括镁，镁也经历了再入熔融，尽管压力高得多，约为300 GPa。我们发现，重入熔化的起源是更快的软化在液相中的原子间的相互作用比在固体中，随着压力的上升。我们提出了一个简单的方法来估计压力-体积关系，并表明这种特征软化模式被广泛观察到的金属元素。我们验证了这一预测的情况下，铝通过找到重入熔化在~4000 GPa。这些结果表明，再入熔融可能是一个更普遍的功能比以前认为的。
Re-entrant melting (in which a substance's melting point starts to decrease beyond a certain pressure) is believed to be an unusual phenomenon. Among the elements, it has so far only been observed in a very limited number of species, e.g., the alkali metals. Our density functional theory calculations reveal that this behavior actually extends beyond alkali metals to include magnesium, which also undergoes re-entrant melting, though at the much higher pressure of ~300 GPa. We find that the origin of re-entrant melting is the faster softening of interatomic interactions in the liquid phase than in the solid, as pressure rises. We propose a simple approach to estimate pressure-volume relations and show that this characteristic softening pattern is widely observed in metallic elements. We verify this prediction in the case of aluminum by finding re-entrant melting at ~4000 GPa. These results suggest that re-entrant melting may be a more universal feature than previously thought.