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Title: Atomistic mechanisms governing structural stability change of zinc antimony thermoelectrics

The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its working temperature, using molecular dynamics combined with experimental measurements of the electrical and thermal conductivity. Our results show that the temperature-dependence of the thermal and electrical transport coefficients is strongly correlated with a structural transition. This is found to be associated with a relaxation process, in which a group of Zn atoms migrates between interstitial sites. This atom migration gradually leads to a stabilizing structural transition of the entire crystal framework, and then results in a more stable crystal structure of β–Zn{sub 4}Sb{sub 3} at high temperature.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [4]
  1. Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an 710054 (China)
  2. School of Materials Science and Engineering, Xiamen University of Technology, Xiamen 361024 (China)
  3. State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049 (China)
  4. (China)
Publication Date:
OSTI Identifier:
22395680
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIMONIDES; ANTIMONY; ATOMS; CRYSTAL STRUCTURE; CRYSTALS; ELECTRIC CONDUCTIVITY; MOLECULAR DYNAMICS METHOD; PHASE STABILITY; RELAXATION; TEMPERATURE DEPENDENCE; THERMAL CONDUCTIVITY; THERMOELECTRIC MATERIALS; ZINC; ZINC COMPOUNDS