Mechanical properties and anisotropy of thermal conductivity of Fe3–xCrxO4 (x = 0–3). Issue 23 (17th November 2016)

• Record Type: Journal Article
• Authors: Liu, Yangzhen; Xing, Jiandong; Li, Yefei; Tan, Jun; Sun, Liang; Yan, Jingbo
• Is Part Of: Journal of materials research. Volume 31:Issue 23(2016)
• Page Start: 3805
• Page End: 3813
• Publication Date: 2016-11-17
• Subjects: magnetite, -- anisotropy, -- mechanical properties, -- thermal conductivity; Materials -- Research -- Periodicals; 620.1105
• DOI: 10.1557/jmr.2016.425
• Languages: English
• ISSNs: 0884-2914

Abstract

Abstract: Abstract : The ground state properties of Fe3− x Cr x 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 Fe3 O4, Fe2 CrO4, FeCr2 O4, and Cr3 O4 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 Cr x O4 compounds were also investigated. The maximum Debye temperature is attributing to Cr3 O4 with 507.6 K among Fe3− x Cr x O4 compounds. The minimum thermal conductivity of Fe3− x Cr x 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 Cr x O4 compounds was obtained based on the Clarke's model and anisotropic Young's modulus.