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Unraveling the electronic structure, mechanical and physical properties of Ag alloyed \(\alpha \)-\(\hbox {Ta}_{\mathbf {5}}\hbox {Si}_{\mathbf {3}}\) via first-principles calculations

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Abstract

\(\alpha \)-Ta5Si3 is of considerable interest as a coating material for bioimplants. First-principles density-functional theory (DFT) calculations were performed to investigate the influence of Ag addition on the mechanical and physical properties of \(\alpha \)-\(\hbox {Ta}_{{5}}\hbox {Si}_{{3}}\). The calculated enthalpies of formation indicated that the Ag atoms prefer to substitute the Ta atoms at 16l sites of the \(\hbox {D}8_{\mathrm{l}}\) structure crystal. With increasing Ag content, both the theoretical polycrystalline moduli and hardness of \(\alpha \)-\((\hbox {Ta}_{1-\mathrm{x}}\hbox {Ag}_{\mathrm{x}})_{5}\hbox {Si}_{{3}}\) compounds decreased while the anisotropy of elastic modulus increased. Modelling suggests that \(\alpha \)-\((\hbox {Ta}_{1-{x}}\hbox {Ag}_{{x}})_{5}\hbox {Si}_{{3}}\) compounds become ductile when the concentration of Ag exceeds 9.38 at.%, which may be attributed to weakening of the covalent bonds between Ta and Si atoms when Ta is substituted by Ag. The ternary compounds also exhibit higher anisotropy of thermal expansion coefficients relative to binary \(\alpha \)-\(\hbox {Ta}_{{5}}\hbox {Si}_{{3}}\). Moreover, the addition of Ag to \(\alpha \)-\(\hbox {Ta}_{{5}}\hbox {Si}_{3} \)results in the increase of the acoustic velocity anisotropy and a reduction in the Debye temperature.

Graphical abstract

The mechanical and physical properties of Ag alloyed \(\alpha \)-\(\hbox {Ta}_5\hbox {Si}_3\) were calculated by first-principles density functional theory. Ag atoms are predicted to replace Ta atoms at 16l sites, thereby increasing the thermal expansion anisotropy, ductility and hardness of \(\alpha \)-\(\hbox {Ta}_5\hbox {Si}_3\).

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: All data generated during this study are contained in this published article.]

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Acknowledgements

The authors wish to acknowledge the National Natural Science Foundation of China for its financial support under projects of numbers 52075245 and 51635004.

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Authors and Affiliations

  1. Department of Material Science and Engineering, Nanjing University of Aeronautics and Astronautics, 29 Yudao Street, Nanjing, 210016, People’s Republic of China

    Shuang Peng & Jiang Xu

  2. Department of Mechanical Engineering, Southeast University, 2 Si Pai Lou, Nanjing, 210096, People’s Republic of China

    Shuyun Jiang

  3. School of Mechanical Engineering, University of Adelaide, Adelaide, SA, 5005, Australia

    Zong-Han Xie

  4. School of Materials Science and Engineering, University of New South Wales, Kensington, NSW, 2052, Australia

    Paul Munroe

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  1. Shuang Peng
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Contributions

SP: writing-original draft preparation. JX: supervision, investigation and data curation. SJ: reviewing and editing. Z-HX: reviewing and editing. PM: reviewing and editing.

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Correspondence to Jiang Xu.

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Peng, S., Xu, J., Jiang, S. et al. Unraveling the electronic structure, mechanical and physical properties of Ag alloyed \(\alpha \)-\(\hbox {Ta}_{\mathbf {5}}\hbox {Si}_{\mathbf {3}}\) via first-principles calculations. Eur. Phys. J. B 94, 238 (2021). https://doi.org/10.1140/epjb/s10051-021-00241-5

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