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SbTe相变存储材料液相和非晶相的第一性原理研究

First-principles study of the liquid and amorphous phases of SbTe phase change memory material.

作者信息

Kang Lei, Chen Leng

机构信息

School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, People's Republic of China.

出版信息

J Phys Condens Matter. 2021 Apr 20;33(16). doi: 10.1088/1361-648X/abf077.

DOI:10.1088/1361-648X/abf077
PMID:33740774
Abstract

We have investigated the local structure of liquid and amorphous phases of SbTe phase change memory material by the means of density functional theory-molecular dynamics simulations. The models of liquid and amorphous states were generated by quenching from the melt. The results show that the local environment of liquid SbTe is a mixed bonding geometry, where the average coordination numbers (CNs) of Sb and Te atoms are 4.93 and 4.23, respectively. Compared with crystalline state, there are more Sb-Sb bonds (∼53%) and less Sb-Te bonds (∼42%) with the presence of Te-Te bonds (∼5%) in liquid SbTe. Therefore, the formation of homopolar bonds and the breaking of heteropolar bonds are important structural transformations in melt process. For amorphous SbTe, the average CNs of Sb and Te atoms are 4.54 and 3.57, respectively. They are mostly in an octahedral environment, similar to the case in crystalline phase. The fractions of Sb-Sb, Te-Te, and Sb-Te bonds are ∼52%, ∼2%, and ∼46%, respectively. Thus, the increase in the fraction of octahedron accompanied with the decrease in average CN is the major structural changes in quenching process. Furthermore, the octahedral geometry in both the crystalline and amorphous SbTe increases the local structural similarity, facilitating the rapid low-energy crystallization.

摘要

我们通过密度泛函理论 - 分子动力学模拟研究了SbTe相变存储材料的液相和非晶相的局部结构。液相和非晶态模型是通过从熔体淬火生成的。结果表明,液态SbTe的局部环境是一种混合键合几何结构,其中Sb和Te原子的平均配位数(CNs)分别为4.93和4.23。与晶态相比,液态SbTe中存在更多的Sb - Sb键(约53%)和更少的Sb - Te键(约42%)以及Te - Te键(约5%)。因此,同极键的形成和异极键的断裂是熔体过程中重要的结构转变。对于非晶态SbTe,Sb和Te原子的平均配位数分别为4.54和3.57。它们大多处于八面体环境中,类似于晶相中的情况。Sb - Sb、Te - Te和Sb - Te键的比例分别约为52%、约2%和约46%。因此,八面体比例的增加伴随着平均配位数的减少是淬火过程中的主要结构变化。此外,晶态和非晶态SbTe中的八面体几何结构增加了局部结构相似性,有利于快速的低能结晶。

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