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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization
Presentation Title Reentrant Melting of Sodium, Magnesium and Aluminum and Possible Universal Trend
Author(s) Qijun Hong, Axel van de Walle
On-Site Speaker (Planned) Qijun Hong
Abstract Scope Based on density functional theory, we investigate melting temperatures of sodium and magnesium at high pressure. Our calculations reveal that magnesium, similar to sodium, also undergoes reentrant melting (a non-monotone dependence of melting point on pressure), though at a higher pressure of 300GPa. This discovery inspires us to study the next period three element, aluminum, whose reentrant melting is again confirmed at a much higher pressure of 4000GPa. Based on this series of metals, we propose a possibly universal trend of reentrant melting. We find that reentrant melting is caused by the faster softening of interatomic interactions in the liquid as pressure increases, which leads to smaller volume of the liquid phase. We suggest a quick approach to estimate pressure-volume relation and show that faster potential softening in liquid phase is widely observed across the periodic table. We therefore conclude that the universal trend of reentrant melting is highly likely.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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