Unraveling the Coupling between Demixing and Crystallization in Mixtures
Unraveling the Coupling between Demixing and Crystallization in Mixtures
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DOI：
10.1021/ja500621m
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发表时间：
2014-06-11
影响因子：
15
通讯作者：
Delhommelle, Jerome
中科院分区：
文献类型：
--
作者：
Desgranges, Caroline;Delhommelle, Jerome
使用分子模拟，我们揭示了两个非平衡过程的分层和结晶完全互溶的，尺寸匹配的，液态金属的混合物之间的耦合。我们发现，这些过程之间的竞争有很强的影响的结晶途径，导致形成的晶核具有较大的过剩（高达95%）的组成部分，较高的内聚能，并导致在增加超过30%的成核的自由能垒。分层和结晶之间的竞争继续影响生长过程，如在生长微晶的表面和内部观察到的组成的大变化所示。
Using molecular simulation, we shed light on the coupling between the two nonequilibrium processes of demixing and crystallization in mixtures of fully miscible, size-matched, liquid metals. We show that the competition between these processes has a strong impact on the crystallization pathway, leading to the formation of crystal nuclei with large excesses (up to 95%) in the component of higher cohesive energy, and resulting in increases of more than 30% in the free energy barrier of nucleation. The competition between demixing and crystallization goes on to impact the growth process, as shown by the large variations in composition observed at the surface and inside the growing crystallite.