Evolution of short- and medium-range order in the melt-quenching amorphization of Ge2Sb2Te5
Abstract
Phase-change memory takes advantage of the fast phase transition between amorphous and crystalline phases of phase-change materials (e.g.,Ge2Sb2Te5 or GST). To date, while the “SET” process (crystallization of GST glass) has been intensively studied, studies on the “RESET” process (melt-quenching amorphization of GST) are still limited. Here, we explore the structural changes of GST upon rapid cooling by ab initio molecular dynamics simulations and atomistic cluster alignment (ACA) analysis. Different from other methods which only focus on the nearest bonding atoms, the ACA method can study both the short- and medium-range order clusters containing atoms beyond the first-neighboring shell and enables us to explore the changes of cluster structures in a larger scale. The results reveal that low-coordinated octahedral clusters tend to become high-coordinated ones, and Ge-centered octahedral structures change to tetrahedrons whereas Sb-centered tetrahedrons transform to octahedral structures during the amorphization process. Interestingly, tetrahedrons show aggregation in liquid and supercooled liquid in contrast to 6-fold octahedrons which present notable aggregation in amorphous GST. Furthermore, our study showed that wrong bonds (Ge–Ge, Sb–Sb, Ge–Sb and Te–Te bonds) can promote the formation of large rings, and irreducible rings tend to separate into smaller and larger rings as the temperature is decreased.more »
- Authors:
-
[1];
[1];
[1];
[1];
[2];
[3];
[3];
[1];
- Fudan Univ., Shanghai (China)
- Fudan Univ., Shanghai (China); Key Lab. for Information Science of Electromagnetic Waves (MoE), Shanghai (China)
- Huazhong Univ. of Science & Technology, Wuhan (China)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- National Natural Science Foundation of China (NSFC); National Key R&D Plan of China; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Energy Research Scientific Computing Centre (NERSC); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1529369
- Alternate Identifier(s):
- OSTI ID: 1434982
- Report Number(s):
- IS-J-9688
Journal ID: ISSN 2050-7526; JMCCCX
- Grant/Contract Number:
- 11374055; 61427815; AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Materials Chemistry C
- Additional Journal Information:
- Journal Volume: 6; Journal Issue: 18; Journal ID: ISSN 2050-7526
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; short-range structure; medium-range structure; amorphous; molecular dynamics
Citation Formats
Qiao, Chong, Guo, Y. R., Dong, F., Wang, J. J., Shen, H., Wang, Song You, Xu, Ming, Miao, X. S., Zheng, Y. X., Zhang, R. J., Chen, L. Y., Wang, C. Z., and Ho, K. M. Evolution of short- and medium-range order in the melt-quenching amorphization of Ge2Sb2Te5. United States: N. p., 2018.
Web. doi:10.1039/C8TC00549D.
Qiao, Chong, Guo, Y. R., Dong, F., Wang, J. J., Shen, H., Wang, Song You, Xu, Ming, Miao, X. S., Zheng, Y. X., Zhang, R. J., Chen, L. Y., Wang, C. Z., & Ho, K. M. Evolution of short- and medium-range order in the melt-quenching amorphization of Ge2Sb2Te5. United States. https://doi.org/10.1039/C8TC00549D
Qiao, Chong, Guo, Y. R., Dong, F., Wang, J. J., Shen, H., Wang, Song You, Xu, Ming, Miao, X. S., Zheng, Y. X., Zhang, R. J., Chen, L. Y., Wang, C. Z., and Ho, K. M. Wed .
"Evolution of short- and medium-range order in the melt-quenching amorphization of Ge2Sb2Te5". United States. https://doi.org/10.1039/C8TC00549D. https://www.osti.gov/servlets/purl/1529369.
@article{osti_1529369,
title = {Evolution of short- and medium-range order in the melt-quenching amorphization of Ge2Sb2Te5},
author = {Qiao, Chong and Guo, Y. R. and Dong, F. and Wang, J. J. and Shen, H. and Wang, Song You and Xu, Ming and Miao, X. S. and Zheng, Y. X. and Zhang, R. J. and Chen, L. Y. and Wang, C. Z. and Ho, K. M.},
abstractNote = {Phase-change memory takes advantage of the fast phase transition between amorphous and crystalline phases of phase-change materials (e.g.,Ge2Sb2Te5 or GST). To date, while the “SET” process (crystallization of GST glass) has been intensively studied, studies on the “RESET” process (melt-quenching amorphization of GST) are still limited. Here, we explore the structural changes of GST upon rapid cooling by ab initio molecular dynamics simulations and atomistic cluster alignment (ACA) analysis. Different from other methods which only focus on the nearest bonding atoms, the ACA method can study both the short- and medium-range order clusters containing atoms beyond the first-neighboring shell and enables us to explore the changes of cluster structures in a larger scale. The results reveal that low-coordinated octahedral clusters tend to become high-coordinated ones, and Ge-centered octahedral structures change to tetrahedrons whereas Sb-centered tetrahedrons transform to octahedral structures during the amorphization process. Interestingly, tetrahedrons show aggregation in liquid and supercooled liquid in contrast to 6-fold octahedrons which present notable aggregation in amorphous GST. Furthermore, our study showed that wrong bonds (Ge–Ge, Sb–Sb, Ge–Sb and Te–Te bonds) can promote the formation of large rings, and irreducible rings tend to separate into smaller and larger rings as the temperature is decreased. Our conclusions provide useful insights into the formation process and the structure of amorphous GST, which is valuable for facilitating the application of phase change materials.},
doi = {10.1039/C8TC00549D},
journal = {Journal of Materials Chemistry C},
number = 18,
volume = 6,
place = {United States},
year = {Wed Apr 11 00:00:00 EDT 2018},
month = {Wed Apr 11 00:00:00 EDT 2018}
}
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