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Mechanical properties and anisotropy of thermal conductivity of Fe3–x Crx O4 (x = 0–3)

Published online by Cambridge University Press:  17 November 2016

Yangzhen Liu ,
Jiandong Xing ,
Yefei Li ,
Jun Tan ,
Liang Sun  and
Jingbo Yan
Yangzhen Liu
Affiliation:
State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, Shaanxi 710049, People's Republic of China
Jiandong Xing
Affiliation:
State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, Shaanxi 710049, People's Republic of China
Yefei Li*
Affiliation:
State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, Shaanxi 710049, People's Republic of China
Jun Tan
Affiliation:
School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, People's Republic of China
Liang Sun
Affiliation:
State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, Shaanxi 710049, People's Republic of China
Jingbo Yan
Affiliation:
State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, Shaanxi 710049, People's Republic of China
*
a) Address all correspondence to this author. e-mail: yefeili@126.com
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Abstract

The ground state properties of Fe3−x Crx O4 (x = 0–3) compounds were studied using first principles calculation. Stress–strain methods were used to evaluate elastic constants of these compounds. These compounds are mechanically stable structures, because they satisfy the mechanical stability criteria. The mechanical moduli were estimated using the Voigt–Reuss–Hill approximation. The calculated bulk moduli of Fe3O4, Fe2CrO4, FeCr2O4, and Cr3O4 are 190.9 GPa, 135.5 GPa, 180.1 GPa, and 235.6 GPa, respectively. Both of anisotropic indexes and 3-D surface contour were used to illustrate the elastic anisotropy. Debye temperature and anisotropy of acoustic velocity of Fe3−x Crx O4 compounds were also investigated. The maximum Debye temperature is attributing to Cr3O4 with 507.6 K among Fe3−x Crx O4 compounds. The minimum thermal conductivity of Fe3−x Crx O4 compounds was estimated by both Clarke's model and Cahill's model. Moreover, 3-D surface contour of the anisotropic thermal conductivity of Fe3−x Crx O4 compounds was obtained based on the Clarke's model and anisotropic Young's modulus.

Keywords

magnetiteanisotropymechanical propertiesthermal conductivity
Type
Articles
Information
Journal of Materials Research , Volume 31 , Issue 23 , 14 December 2016 , pp. 3805 - 3813
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Copyright
Copyright © Materials Research Society 2016 

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