skip to main content

DOE PAGESDOE PAGES

This content will become publicly available on March 27, 2019

Title: Structural signature and transition dynamics of Sb 2Te 3 melt upon fast cooling

Crystalline Sb 2Te 3 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 Sb 2Te 3 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 Sb 2Te 3 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]
  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:
Report Number(s):
IS-J-9684
Journal ID: ISSN 1463-9076
Grant/Contract Number:
AC02-07CH11358; 11374055; 61427815; 51772113; 2017YFB0701700
Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 20; Journal Issue: 17; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
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) (SC-22); National Natural Science Foundation of China (NNSFC); National Key R&D Plan of China
Country of Publication:
United States
Language:
English
OSTI Identifier:
1459537
Alternate Identifier(s):
OSTI ID: 1434143