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Title: Structural signature and transition dynamics of Sb2Te3 melt upon fast cooling

Abstract

Crystalline Sb2Te3 is widely studied due to its important applications in memory materials and topological insulators. The liquid and amorphous structures of this compound as well as the dynamics upon quenching, however, are yet to be fully understood. In this paper, we have systematically studied the dynamical properties and local structure of Sb2Te3 at different temperatures using ab initio molecular dynamics simulations. The calculated structure factors agree well with the experimental results. The atomic number density and mean-squared displacement as a function of temperature clearly indicate three states as the temperature decreases, namely, melt, undercooled liquid and glass state, respectively. By analyzing the chemical environments and bond-angle distribution functions, we demonstrate that the most probable short-range motifs in the Sb2Te3 system are defective octahedrons, and they are connected with each other via four-fold rings. Finally, this interesting structural feature may be responsible for the high fragility and easy phase transition upon glass forming that is applied in memory devices.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1];  [1];  [1];  [4];  [4]
+ Show Author Affiliations
  1. Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center. Dept. of Optical Science and Engineering
  2. Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center. Dept. of Optical Science and Engineering; Key Lab. for Information Science of Electromagnetic Waves, Shanghai (China)
  3. Huazhong Univ. of Science and Technology, Wuhan (China). School of Optical & Electronic Information
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Ames Lab. and Iowa State Univ., Ames, IA (United States); Fudan Univ., Shanghai (China); Huazhong Univ. of Science and Technology, Wuhan (China)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); National Key R&D Plan of China
OSTI Identifier:
1459537
Alternate Identifier(s):
OSTI ID: 1434143
Report Number(s):
IS-J-9684
Journal ID: ISSN 1463-9076
Grant/Contract Number:  
AC02-07CH11358; 11374055; 61427815; 51772113; 2017YFB0701700
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Volume: 20; Journal Issue: 17; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Guo, Y. R., Dong, F., Qiao, C., Wang, J. J., Wang, S. Y., Xu, Ming, Zheng, Y. X., Zhang, R. J., Chen, L. Y., Wang, C. Z., and Ho, K. M. Structural signature and transition dynamics of Sb2Te3 melt upon fast cooling. United States: N. p., 2018. Web. doi:10.1039/C8CP00142A.
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Guo, Y. R., Dong, F., Qiao, C., Wang, J. J., Wang, S. Y., Xu, Ming, Zheng, Y. X., Zhang, R. J., Chen, L. Y., Wang, C. Z., & Ho, K. M. Structural signature and transition dynamics of Sb2Te3 melt upon fast cooling. United States. https://doi.org/10.1039/C8CP00142A
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Guo, Y. R., Dong, F., Qiao, C., Wang, J. J., Wang, S. Y., Xu, Ming, Zheng, Y. X., Zhang, R. J., Chen, L. Y., Wang, C. Z., and Ho, K. M. Tue . "Structural signature and transition dynamics of Sb2Te3 melt upon fast cooling". United States. https://doi.org/10.1039/C8CP00142A. https://www.osti.gov/servlets/purl/1459537.
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@article{osti_1459537,
title = {Structural signature and transition dynamics of Sb2Te3 melt upon fast cooling},
author = {Guo, Y. R. and Dong, F. and Qiao, C. and Wang, J. J. and Wang, S. Y. and Xu, Ming and Zheng, Y. X. and Zhang, R. J. and Chen, L. Y. and Wang, C. Z. and Ho, K. M.},
abstractNote = {Crystalline Sb2Te3 is widely studied due to its important applications in memory materials and topological insulators. The liquid and amorphous structures of this compound as well as the dynamics upon quenching, however, are yet to be fully understood. In this paper, we have systematically studied the dynamical properties and local structure of Sb2Te3 at different temperatures using ab initio molecular dynamics simulations. The calculated structure factors agree well with the experimental results. The atomic number density and mean-squared displacement as a function of temperature clearly indicate three states as the temperature decreases, namely, melt, undercooled liquid and glass state, respectively. By analyzing the chemical environments and bond-angle distribution functions, we demonstrate that the most probable short-range motifs in the Sb2Te3 system are defective octahedrons, and they are connected with each other via four-fold rings. Finally, this interesting structural feature may be responsible for the high fragility and easy phase transition upon glass forming that is applied in memory devices.},
doi = {10.1039/C8CP00142A},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 17,
volume = 20,
place = {United States},
year = {Tue Mar 27 00:00:00 EDT 2018},
month = {Tue Mar 27 00:00:00 EDT 2018}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1039/C8CP00142A
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Cited by: 28 works
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Figures / Tables:

Fig. 1. Fig. 1. : The atomic number density of Sb2Te3 during quenching is simulated in black curve. The three different slopes are fitted in three colors of the straight line: green dots represent liquid state and red dots cover undercooled liquid state, and blue dots stand for glass state. The fittingmore » slope of green dots, red dots and blue dots are -1.05E-6, -3.74E-7, and -1.29E-6, respectively.« less
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    Works referencing / citing this record:

    Designing crystallization in phase-change materials for universal memory and neuro-inspired computing
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    Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi 2 Te 3 : an ab initio study
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      Figures / Tables found in this record:

      Fig. 1. (p. 6)figure
      Fig. 2. (p. 8)figure
      Fig. 3. (p. 8)figure
      Fig. 4. (p. 9)figure
      Table II (p. 10)table
      Fig. 5. (p. 11)figure
      Fig. 6. (p. 12)figure
      Fig. 7. (p. 13)figure
      Fig. 8. (p. 15)figure
      Fig. 9. (p. 16)figure
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