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Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-04-25 , DOI: 10.1039/d0cp00389a Chong Qiao 1 , Y R Guo , Songyou Wang , Yu Jia , Cai-Zhuang Wang , Kai-Ming Ho
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-04-25 , DOI: 10.1039/d0cp00389a Chong Qiao 1 , Y R Guo , Songyou Wang , Yu Jia , Cai-Zhuang Wang , Kai-Ming Ho
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Phase-change materials such as Ge-Sb-Te compounds have attracted much attention due to their potential value in electrical data storage. In contrast to the amorphous and crystalline phases, supercooled liquids are far from being deeply understood despite their inevitable role in both amorphization and crystallization processes. To this end, we have studied the dynamics properties and structural characteristics of liquid and supercooled liquid Ge3Sb2Te6 during the fast cooling process. As the temperature decreases, chemical bonds become more homogeneous, but coordination numbers of Ge, Sb and Te atoms change very little. Meanwhile, the structural order of short-range configuration is obviously enhanced. Further studies suggest that Ge-centered, Sb-centered and Te-centered configurations change to the more ordered defective octahedrons mainly by adjusting the bond-angle relationship and bond length, rather than just by changing the coordination environment. It is the more ordered octahedrons that promote the formation of medium-range order. Our findings provide a deep insight into the origin of local structural order in supercooled liquid Ge3Sb2Te6, which is of great importance for the comprehensive understanding of amorphization and crystallization processes.
中文翻译：
从头算分子动力学模拟，过冷液体Ge3Sb2Te6中短程和中程有序。
相变材料（例如Ge-Sb-Te化合物）因其在电气数据存储中的潜在价值而备受关注。与非晶相和结晶相相比，尽管过冷液体在非晶化和结晶过程中都具有不可避免的作用，但远未深入了解。为此，我们研究了液态和过冷液态Ge3Sb2Te6在快速冷却过程中的动力学特性和结构特征。随着温度降低，化学键变得更均匀，但是Ge，Sb和Te原子的配位数几乎没有变化。同时，短程构型的结构顺序明显增强。进一步的研究表明，以Ge为中心的 以Sb为中心和以Te为中心的构型主要通过调整键角关系和键长来改变为更有序的缺陷八面体，而不仅仅是通过改变配位环境。正是更有序的八面体促进了中程有序的形成。我们的发现为过冷液体Ge3Sb2Te6中局部结构有序的起源提供了深刻的见解，这对于全面了解非晶化和结晶过程具有重要意义。
更新日期：2020-04-16
中文翻译：
从头算分子动力学模拟，过冷液体Ge3Sb2Te6中短程和中程有序。
相变材料（例如Ge-Sb-Te化合物）因其在电气数据存储中的潜在价值而备受关注。与非晶相和结晶相相比，尽管过冷液体在非晶化和结晶过程中都具有不可避免的作用，但远未深入了解。为此，我们研究了液态和过冷液态Ge3Sb2Te6在快速冷却过程中的动力学特性和结构特征。随着温度降低，化学键变得更均匀，但是Ge，Sb和Te原子的配位数几乎没有变化。同时，短程构型的结构顺序明显增强。进一步的研究表明，以Ge为中心的 以Sb为中心和以Te为中心的构型主要通过调整键角关系和键长来改变为更有序的缺陷八面体，而不仅仅是通过改变配位环境。正是更有序的八面体促进了中程有序的形成。我们的发现为过冷液体Ge3Sb2Te6中局部结构有序的起源提供了深刻的见解，这对于全面了解非晶化和结晶过程具有重要意义。
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