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Elastic properties of random L12–Al3(Sc0.5TM0.5) alloys from first-principle SQSs calculations

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Abstract

Special quasi-random structures (SQSs) with 32 atoms have been generated to model appropriate supercell structure of pseudo-binary random L12–Al3(Sc0.5TM0.5) (TM = Y, Ti, Zr, Hf, V, Nb and Ta) alloys. The optimized lattice parameters were in good agreement with the experimental data, and the obtained formation energies showed that all L12–Al3(Sc0.5TM0.5) alloys were stable from energetic point of view. As the atomic radius of substitution elements TM in the same Period decreased, the values of C 12 and C 44 for L12–Al3(Sc0.5TM0.5) alloys exhibited an overall tendency of increase, implying an enhanced Poisson effect and larger resistance to {100} 〈001〉 shear. The elastic isotropy of L12–Al3(Sc0.5TM0.5) alloys was overall lowered and the ductility could be improved. The calculated electronic structure demonstrated that below the Fermi level the hybridization of transition-metal d states with Al p states was reduced with decreasing of atomic radius of substitution elements TM in the same Period, which uncovered underlying mechanism for stability and elastic properties of L12–Al3(Sc0.5TM0.5) alloys.

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Acknowledgements

This work was supported by NSFC (50861002 and 51071053), Educational Innovation Plan Project for Guangxi Postgraduate (GXU11T31073), Open Project of Key Laboratory of Materials Design and Preparation Technology of Hunan Province (KF0803) and the Scientific Research Foundation of Guangxi University (X071117).

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Guangxi University, Nanning, 530004, China

    Ren-Nian Wang, Meng-Xue Zeng, Xiao-Jun Chen, Zhou-Sheng Mo & Bi-Yu Tang

  2. Department of Physics, Xiangtan University, Xiangtan City, 411105, Hunan, China

    Bi-Yu Tang

  3. Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai, 200030, China

    Li-Ming Peng & Wen-Jiang Ding

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  1. Ren-Nian Wang
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  2. Meng-Xue Zeng
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Correspondence to Bi-Yu Tang.

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Wang, RN., Zeng, MX., Chen, XJ. et al. Elastic properties of random L12–Al3(Sc0.5TM0.5) alloys from first-principle SQSs calculations. J Mater Sci 47, 3793–3800 (2012). https://doi.org/10.1007/s10853-011-6233-x

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