https://doi.org/10.1140/epjb/s10051-021-00241-5
Regular Article - Solid State and Materials
Unraveling the electronic structure, mechanical and physical properties of Ag alloyed 
-
via first-principles calculations
1
Department of Material Science and Engineering, Nanjing University of Aeronautics and Astronautics, 29 Yudao Street, 210016, Nanjing, People’s Republic of China
2
Department of Mechanical Engineering, Southeast University, 2 Si Pai Lou, 210096, Nanjing, People’s Republic of China
3
School of Mechanical Engineering, University of Adelaide, 5005, Adelaide, SA, Australia
4
School of Materials Science and Engineering, University of New South Wales, 2052, Kensington, NSW, Australia
Received:
26
July
2021
Accepted:
6
November
2021
Published online:
4
December
2021
-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 -
. The calculated enthalpies of formation indicated that the Ag atoms prefer to substitute the Ta atoms at 16l sites of the 
structure crystal. With increasing Ag content, both the theoretical polycrystalline moduli and hardness of -
compounds decreased while the anisotropy of elastic modulus increased. Modelling suggests that -
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 -. Moreover, the addition of Ag to -
results in the increase of the acoustic velocity anisotropy and a reduction in the Debye temperature.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021
