Melting Point and Crystal Growth Kinetics of Metals and Metal Oxides Using Reactive Force Fields: The Case of Aluminum and Alumina,Journal of Chemical Theory and Computation

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Melting Point and Crystal Growth Kinetics of Metals and Metal Oxides Using Reactive Force Fields: The Case of Aluminum and Alumina
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-09-05 , DOI: 10.1021/acs.jctc.4c00628
Hao Zhao _{1,

2} , Fernando Bresme ₁

Affiliation

Alumina and aluminum are strategic materials employed in energy applications, with metal aluminum being interesting in phase change material applications. Therefore, the theoretical description of the thermophysical properties of these materials represents an important objective. Here, we investigate the liquid–solid coexistence properties of aluminum and alumina using a state-of-the-art reactive force field (ReaxFF) and molecular dynamics simulations. Aluminum features ultrafast crystal growth, which enables the direct determination of its melting temperature via direct coexistence simulations (858 ± 2 K). However, at standard pressure, alumina is easily trapped in a glass state, preventing the application of the direct coexistence method. We demonstrate that direct coexistence can be used at high pressures above 2 GPa, where alumina features a higher melting temperature, and the liquid–solid interface exhibits enhanced dynamics. Our approach opens a route to obtain the melting temperature of ReaxFF alumina at standard pressure (1670 ± 10 K) and, more generally, a viable method for calculating the melting point of metal oxides via direct coexistence simulations. We further investigated the dynamics of crystal growth of the solid–liquid aluminum and alumina interfaces.

中文翻译：

使用反应力场的金属和金属氧化物的熔点和晶体生长动力学：以铝和氧化铝为例

氧化铝和铝是能源应用中采用的战略材料，其中金属铝在相变材料应用中很有趣。因此，这些材料的热物理性质的理论描述是一个重要的目标。在这里，我们使用最先进的反作用力场 (ReaxFF) 和分子动力学模拟研究铝和氧化铝的液固共存特性。铝具有超快的晶体生长特性，可以通过直接共存模拟直接确定其熔化温度 (858 ± 2 K)。然而，在标准压力下，氧化铝很容易陷入玻璃态，阻碍了直接共存法的应用。我们证明直接共存可以在高于 2 GPa 的高压下使用，其中氧化铝具有更高的熔化温度，并且液-固界面表现出增强的动力学。我们的方法开辟了一条在标准压力 (1670 ± 10 K) 下获得 ReaxFF 氧化铝熔化温度的途径，更一般地说，这是一种通过直接共存模拟计算金属氧化物熔点的可行方法。我们进一步研究了固液铝和氧化铝界面晶体生长的动力学。

更新日期：2024-09-05

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