揭示过冷金属玻璃形成液体中向晶化的复兴无序态
Revealing Rejuvenated Disorder States towards Crystallization in a Supercooled Metallic Glass-Forming Liquid
摘要：
我们报告了一个深过冷金属玻璃形成液体中的结晶通过开发适当的集体变量的metadhesics模拟研究。通过结合自由能面和原子水平行为分析，揭示了一个异常吸热结晶过程：首先通过改变Cu原子周围的局部化学有序性，形成局部五重对称性较低、动力学较快的再生无序态，然后作为有序微晶形核的先驱.这一过程反映了一个复杂的能源景观，以及分离的玻璃和晶体盆地，产生的直接证据的内在挫折对结晶深过冷金属玻璃形成液体。此外，具有不同物理行为的再生无序状态提供了通过控制金属熔体的热历史来定制金属玻璃的性能的巨大机会。
英文摘要：
We report a metadynamics simulation study of crystallization in a deep undercooled metallic glass-forming liquid by developing appropriate collective variables. Through a combined analysis of free energy surface (FES) and atomic-level behaviors, a picture of an abnormal-endothermic crystallization process is revealed: rejuvenated disorder states with less local fivefold-symmetry and fast dynamics form firstly by changing the local chemical order around Cu atoms, which then act as the precursor for the nucleation of well-ordered crystallites. This process reflects a complex energy landscape with well-separated glassy and crystal basins, giving rise to the direct evidence of intrinsic frustration against crystallization in deep undercooled metallic glass forming liquids. Moreover, the rejuvenated disorder states with distinct physical behaviors offer great opportunities to tailor the performances of metallic glass by controlling the thermal history of a metallic melt.
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