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Title: Study of interatomic potential and thermal structural properties of β-Zn{sub 4}Sb{sub 3}

Abstract

Highlights: ► The multi-body interatomic potentials of various models of β-Zn{sub 4}Sb{sub 3} have been developed to describe atomic interactions. ► The radial distribution function shows that the 10% vacancy of Zn site leads to the disorder of β-Zn{sub 4}Sb{sub 3}. ► The 10% vacancy of Zn site is the main cause of the exceptional low thermal conductivity. -- Abstract: Previous experimental research shows that the disordered Zn atoms in β-Zn{sub 4}Sb{sub 3} may have an important influence on its exceptionally low thermal conductivity and easily occurred phase transition. So the present work aims to study the influence of disordered Zn atoms on thermodynamics properties of β-Zn{sub 4}Sb{sub 3} by using molecular dynamics (MD) method. Firstly, based on first principles calculation and experimental results, the interatomic potentials of β-Zn{sub 4}Sb{sub 3} and MD analysis method are established, and the feasibility is verified. Then, the influence of disordered Zn atoms on thermal conductivity of β-Zn{sub 4}Sb{sub 3} is studied in detail. The simulation results indicate that the 10% vacant Zn atoms is the main reason for the exceptionally low thermal conductivity of β-Zn{sub 4}Sb{sub 3}, and it seems that the interstitial Zn atoms have little effect on its thermal conductivity.

Authors:
 [1];  [1]; ; ;  [2]
  1. Department of Engineering Structure and Mechanics, Wuhan University of Technology, Wuhan 430070 (China)
  2. State Key Laboratory of Advanced Technology of Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China)
Publication Date:
OSTI Identifier:
22215595
Resource Type:
Journal Article
Journal Name:
Materials Research Bulletin
Additional Journal Information:
Journal Volume: 47; Journal Issue: 11; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0025-5408
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ELASTICITY; INTERACTIONS; MOLECULAR DYNAMICS METHOD; SEMICONDUCTOR MATERIALS; THERMAL CONDUCTIVITY; THERMODYNAMICS

Citation Formats

Li, Guodong, Li, Yao, E-mail: liyao06@126.com, Liu, Lisheng, Zhang, Qingjie, and Zhai, Pengcheng. Study of interatomic potential and thermal structural properties of β-Zn{sub 4}Sb{sub 3}. United States: N. p., 2012. Web. doi:10.1016/J.MATERRESBULL.2012.06.059.
Li, Guodong, Li, Yao, E-mail: liyao06@126.com, Liu, Lisheng, Zhang, Qingjie, & Zhai, Pengcheng. Study of interatomic potential and thermal structural properties of β-Zn{sub 4}Sb{sub 3}. United States. doi:10.1016/J.MATERRESBULL.2012.06.059.
Li, Guodong, Li, Yao, E-mail: liyao06@126.com, Liu, Lisheng, Zhang, Qingjie, and Zhai, Pengcheng. Thu . "Study of interatomic potential and thermal structural properties of β-Zn{sub 4}Sb{sub 3}". United States. doi:10.1016/J.MATERRESBULL.2012.06.059.
@article{osti_22215595,
title = {Study of interatomic potential and thermal structural properties of β-Zn{sub 4}Sb{sub 3}},
author = {Li, Guodong and Li, Yao, E-mail: liyao06@126.com and Liu, Lisheng and Zhang, Qingjie and Zhai, Pengcheng},
abstractNote = {Highlights: ► The multi-body interatomic potentials of various models of β-Zn{sub 4}Sb{sub 3} have been developed to describe atomic interactions. ► The radial distribution function shows that the 10% vacancy of Zn site leads to the disorder of β-Zn{sub 4}Sb{sub 3}. ► The 10% vacancy of Zn site is the main cause of the exceptional low thermal conductivity. -- Abstract: Previous experimental research shows that the disordered Zn atoms in β-Zn{sub 4}Sb{sub 3} may have an important influence on its exceptionally low thermal conductivity and easily occurred phase transition. So the present work aims to study the influence of disordered Zn atoms on thermodynamics properties of β-Zn{sub 4}Sb{sub 3} by using molecular dynamics (MD) method. Firstly, based on first principles calculation and experimental results, the interatomic potentials of β-Zn{sub 4}Sb{sub 3} and MD analysis method are established, and the feasibility is verified. Then, the influence of disordered Zn atoms on thermal conductivity of β-Zn{sub 4}Sb{sub 3} is studied in detail. The simulation results indicate that the 10% vacant Zn atoms is the main reason for the exceptionally low thermal conductivity of β-Zn{sub 4}Sb{sub 3}, and it seems that the interstitial Zn atoms have little effect on its thermal conductivity.},
doi = {10.1016/J.MATERRESBULL.2012.06.059},
journal = {Materials Research Bulletin},
issn = {0025-5408},
number = 11,
volume = 47,
place = {United States},
year = {2012},
month = {11}
}