Crystallization Properties of the Ge2Sb2Te5 Phase-Change Compound from Advanced Simulations

被引：76

作者：

Ronneberger, Ider ^{[1
]}

Zhang, Wei ^{[1
,2
]}

Eshet, Hagai ^{[3
,4
,5
,6
]}

Mazzarello, Riccardo ^{[1
,7
,8
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Theoret Solid State Phys, D-52056 Aachen, Germany

[2] Rhein Westfal TH Aachen, Inst Phys IA 1, D-52056 Aachen, Germany

[3] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

[4] Swiss Fed Inst Technol, Fac Informat, CH-6900 Lugano, Switzerland

[5] Univ Svizzera Italiana, CH-6900 Lugano, Switzerland

[6] Tel Aviv Univ, Sackler Fac Exact Sci, Sch Chem, IL-69978 Tel Aviv, Israel

[7] Rhein Westfal TH Aachen, JARA FIT, D-52056 Aachen, Germany

[8] Rhein Westfal TH Aachen, JARA HPC, D-52056 Aachen, Germany

来源：

ADVANCED FUNCTIONAL MATERIALS | 2015年 / 25卷 / 40期

关键词：

ab initio simulations; crystallization; data storage; metadynamics; phase change materials; CRYSTAL-GROWTH; MECHANISM;

D O I：

10.1002/adfm.201500849

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ge2Sb2Te5 (GST) is an important phase-change material used in optical and electronic memory devices. In this work, crystal growth of GST at 600 K is investigated by ab initio molecular dynamics. Simulations of two different crystallization processes are performed. In the first set of simulations, the growth of crystalline nuclei generated using the metadynamics method is studied. In the second set, models containing a planar amorphous-crystalline interface are considered and the crystallization at the interface is investigated. The extracted crystal growth velocities are in the range of 1 m s(-1) in both cases and compare well with recent experimental measurements. It is also found that GST crystallizes into a disordered cubic phase in all the simulations.

引用

页码：6407 / 6413

页数：7

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