结晶和玻璃化动力学的设计：化学键的作用
Crystallization and Vitrification Kinetics by Design: The Role of Chemical Bonding
摘要：
控制材料在其结晶相和玻璃相之间的状态已经促进了许多现实世界的应用。然而，结晶和玻璃化动力学的设计规则仍然缺乏预测能力。在这里，我们确定这些过程中的相变材料的化学计量的趋势，即沿着GeTe-GeSe，GeTe-SnTe，和GeTe-Sb 2 Te 3伪二进制线采用泵浦-探测激光装置和量热法。我们发现了一个明确的化学计量的依赖结晶速度沿连接区域的两个基本的键合类型，金属和共价键合的线。增加共价使结晶减慢六个数量级，并促进玻璃化。化学计量依赖性与材料性质相关，例如结晶相的光学性质和键指示剂，相邻原子之间共享的电子数。量子化学图谱解释了这些趋势，并提供了设计结晶动力学的蓝图。
英文摘要：
Controlling a state of material between its crystalline and glassy phase has fostered many real-world applications. Nevertheless, design rules for crystallization and vitrification kinetics still lack predictive power. Here, we identify stoichiometry trends for these processes in phase change materials, i.e. along the GeTe-GeSe, GeTe-SnTe, and GeTe-Sb2Te3 pseudo-binary lines employing a pump-probe laser setup and calorimetry. We discover a clear stoichiometry dependence of crystallization speed along a line connecting regions characterized by two fundamental bonding types, metallic and covalent bonding. Increasing covalency slows down crystallization by six orders of magnitude and promotes vitrification. The stoichiometry dependence is correlated with material properties, such as the optical properties of the crystalline phase and a bond indicator, the number of electrons shared between adjacent atoms. A quantum-chemical map explains these trends and provides a blueprint to design crystallization kinetics.
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