期刊
MRS COMMUNICATIONS
卷 8, 期 3, 页码 1018-1023出版社
CAMBRIDGE UNIV PRESS
DOI: 10.1557/mrc.2018.131
关键词
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资金
- JARA-HPC from RWTH Aachen University [JARA0150]
- DFG (German Science Foundation) [SFB 917]
- National Natural Science Foundation of China [61774123]
- Science and Technology Department of Jiangsu Province [BK20170414]
- Youth Thousand Talents Program of China
- Young Talent Support Plan of Xi'an Jiaotong University
- International Joint Laboratory for Micro/Nano Manufacturing and Measurement Technologies (IJL-MMMT) of Xi'an Jiaotong University
Phase-change materials (PCMs) have important applications in optical and electronic storage devices. Ge2Sb2Te5 (GST) is a prototypical phase-change material (PCM) employed in state-of-the-art storage-class memories. In this work, we investigate crystallization of GST at temperatures 600-800 K by ab initio molecular dynamics. We consider large models containing 900 atoms, which enable us to investigate finite-size effects by comparison with smaller models. We use the metadynamics method to accelerate the formation of a large nucleus and then study the growth of the nucleus by unbiased simulations. The calculated crystal growth speed and its temperature-dependent behavior are in line with recent experimental work.
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