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Intrinsic Properties and Structure of AB2 Laves Phase ZrW2

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Abstract

Using the first-principle calculations along with the quasi-harmonic Debye model, we explore the structural, thermodynamic, mechanical, and electronic properties of ZrW2 intermetallic considering temperature or pressure effect. The computed equilibrium lattice parameter here is highly consistent with previous available results. The obtained formation enthalpy reveals that the ZrW2 is structurally stable in the pressure range of 0 to 100 GPa. The pressure and temperature dependences of V/V 0 ratio, constant volume specific heat capacity, thermal expansion coefficient, and Debye temperature of ZrW2 have been obtained. The calculated minimum thermal conductivity k min of ZrW2 is fairly small and shows anisotropy, which implies that ZrW2 has promising thermal-insulating application in engineering and may be competent for the thermal barrier materials. Moreover, from the results of elastic properties, we found the ZrW2 is mechanically stable and exhibits elastic anisotropy and the extent of elastic anisotropy increases with pressure. Additionally, ZrW2 shows ductile nature and its mechanical moduli all enhance as pressure increases, which is further confirmed by the findings from the electronic properties.

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Acknowledgments

This research work is jointly supported by the National Natural Science Foundation of China (Grant No. 51361002), the National Key Research Program of China (Grant No. 2016YFB0301402), and the Training Plan of High-Level Talents of Guangxi University (2015).

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Authors and Affiliations

  1. College of Materials Science and Engineering, Guangxi University, Nanning, Guangxi, 530004, P.R. China

    Junyan Wu, Bo Zhang & Yongzhong Zhan

  2. Guangxi Ministry-Province Jointly-Constructed Cultivation Base for State Key Laboratory of Processing Non-ferrous Metal and Featured Materials, Guangxi University, Nanning, Guangxi, 530004, P.R. China

    Junyan Wu, Bo Zhang & Yongzhong Zhan

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  1. Junyan Wu
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Correspondence to Yongzhong Zhan.

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Manuscript submitted December 5, 2016.

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Wu, J., Zhang, B. & Zhan, Y. Intrinsic Properties and Structure of AB2 Laves Phase ZrW2 . Metall Mater Trans A 48, 3082–3089 (2017). https://doi.org/10.1007/s11661-017-4054-5

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