Pressure induced short-range structural changes in supercooled liquid Ge2Sb2Te5

Qiao, Chong; Guo, Y. R.; Wang, J. J.; Shen, H.; Wang, S. Y.; Zheng, Y. X.; Zhang, R. J.; Chen, L. Y.; Wang, C. Z.; Ho, K. M.

doi:10.1016/j.jnoncrysol.2018.10.028

Title: Pressure induced short-range structural changes in supercooled liquid Ge₂Sb₂Te₅

Journal Article · Tue Oct 30 00:00:00 EDT 2018 · Journal of Non-Crystalline Solids

DOI:https://doi.org/10.1016/j.jnoncrysol.2018.10.028· OSTI ID:1543566

Qiao, Chong ^[1]; Guo, Y. R. ^[1]; Wang, J. J. ^[1]; Shen, H. ^[1];

^[2]; Zheng, Y. X. ^[1]; Zhang, R. J. ^[1]; Chen, L. Y. ^[1]; Wang, C. Z. ^[3]; Ho, K. M. ^[3]

Fudan University, Shanghai (China)
Fudan University, Shanghai (China); Key Laboratory for Information Science of Electromagnetic Waves (MoE), Shanghai (China)
Ames Laboratory, and Iowa State University, Ames, IA (United States)

Phase-change material such as Ge₂Sb₂Te₅ is usually utilized to store data due to the pronounced contrast in optical and electrical properties between crystalline and amorphous phases. As the density differs in the two phases, it is necessary to explore the influence of pressure on the structures of Ge₂Sb₂Te₅, especially for the supercooled liquid which is an inevitable state in the formation of the two phases. The short-range structures in supercooled liquid Ge₂Sb₂Te₅ under compression have been investigated by using ab initio molecular dynamics simulation. The supercooled liquid eventually changes to a solid with an increase in pressure. During the process, tetrahedrons decrease slightly, revealing that tetrahedral structures are insensitive to the pressure. Octahedrons increase as the pressure is less than 3.7 GPa and then decrease, suggesting that a moderate pressure can promote the formation of octahedrons. The body-centered-cubic, face-centered-cubic and hexagonal closed-packed structures are observed at 9.9 GPa and then increase gradually. Additionally, it is noticed that Sb- and Te-centered clusters prefer Ge-centered clusters to forming the high-coordinated short-range structures during the compression process. Here our research makes us aware of the effects of pressure on short-range structures in supercooled liquid, which is of great importance in the application of phase-change materials.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Iowa State Univ., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Natural Science Foundation of China (NSFC); USDOE

Grant/Contract Number:: AC02-07CH11358; 61427815; 11374055

OSTI ID:: 1543566

Alternate ID(s):: OSTI ID: 1635933

Journal Information:: Journal of Non-Crystalline Solids, Vol. 503-504, Issue C; ISSN 0022-3093

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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