Skip to main content
SpringerLink
Log in

Insight into the influence of alloying elements on the elastic properties and strengthening of Au-based dilute alloys: A comprehensive high-throughput first-principles calculations and modeling

  • Article
  • Published:
Journal of Materials Research Aims and scope Submit manuscript

Abstract

Au-based alloys are of great interest due to their good oxidation resistance, and melting and mechanical properties. However, a deeper understanding of how each alloying element in Au-based alloys effects properties such as ductile and strength is far from complete. The elastic properties and electronic structure of Au-based dilute alloys containing 33 alloying elements are systematically evaluated using the first-principles calculations. The results show that the elastic modulus of Au31M decrease with increasing equilibrium volume of Au31M. The Labusch model was used to investigate the strengthening effect, and La, Ce, Fe, Ni, and Y were screened as valid candidates for Au strengthening. Furthermore, a yield strength prediction model was constructed, which is in good agreement with the experimental data. Finally, the analysis of charge difference density and Mulliken population demonstrated that La and Th are the most promising candidates for improving the ductility of Au-based dilute alloys.

Graphical abstract

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9

Similar content being viewed by others

Data availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

References

  1. Q.Q. Yang, W.H. Xiong, J. Zhang, Effect of trace Ti and Y on mechanical properties of Au-based alloys with 990 fineness. Rare Met. 24(2), 178 (2005)

    CAS  Google Scholar 

  2. Y.T. Ning, Properties and applications of some gold alloys modified by rare Earth additions. Gold Bull. 38(1), 3 (2005)

    CAS  Google Scholar 

  3. J. Xu, M. Wu, J. Pu, S. Xue, Novel Au-based solder alloys: a potential answer for electrical packaging problem. Adv. Mater. Sci. Eng. 2020, 1 (2020)

    Google Scholar 

  4. V. Chidambaram, J. Hald, J. Hattel, Development of Au–Ge based candidate alloys as an alternative to high-lead content solders. J. Alloys Compds. 490(1–2), 170 (2010)

    CAS  Google Scholar 

  5. W.-H. Chen, H.-C. Cheng, C.-F. Yu, The mechanical, thermodynamic, and electronic properties of cubic Au4Al crystal via first-principles calculations. J. Alloys Compds. 689, 857 (2016)

    CAS  Google Scholar 

  6. V. Chidambaram, J. Hattel, J. Hald, Design of lead-free candidate alloys for high-temperature soldering based on the Au–Sn system. Mater. Des. 31(10), 4638 (2010)

    CAS  Google Scholar 

  7. H.-W. Zheng, X.-Y. Shu, Y. Li, J.-P. Zhao, Mechanical properties of Fe-based amorphous–crystalline composite: a molecular dynamics simulation and experimental study. Rare Met. 40(9), 2560 (2018)

    Google Scholar 

  8. W.Y. Wang, B. Tang, S.-L. Shang, J. Wang, S. Li, Y. Wang, J. Zhu, S. Wei, J. Wang, K.A. Darling, S.N. Mathaudhu, Y. Wang, Y. Ren, X.D. Hui, L.J. Kecskes, J. Li, Z.-K. Liu, Local lattice distortion mediated formation of stacking faults in Mg alloys. Acta Mater. 170, 231 (2019)

    CAS  Google Scholar 

  9. Z.-Y. Wei, K.-M. Hu, B.-S. Sa, B. Wu, Pressure-induced structure, electronic, thermodynamic and mechanical properties of Ti2AlNb orthorhombic phase by first-principles calculations. Rare Met. 40(10), 1 (2017)

    Google Scholar 

  10. X. Chong, J.P.S. Palma, Y. Wang, S.-L. Shang, F. Drymiotis, V.A. Ravi, K.E. Star, J.-P. Fleurial, Z.-K. Liu, Thermodynamic properties of the Yb-Sb system predicted from first-principles calculations. Acta Mater. 217, 117169 (2021)

    CAS  Google Scholar 

  11. W.Y. Wang, B. Gan, D. Lin, J. Wang, Y. Wang, B. Tang, H. Kou, S. Shang, Y. Wang, X. Gao, H. Song, X. Hui, L.J. Kecskes, Z. Xia, K.A. Dahmen, P.K. Liaw, J. Li, Z.-K. Liu, High-throughput investigations of configurational-transformation-dominated serrations in CuZr/Cu nanolaminates. J. Mater. Sci. Technol. 53, 192 (2020)

    CAS  Google Scholar 

  12. C. Zou, J. Li, W.Y. Wang, Y. Zhang, D. Lin, R. Yuan, X. Wang, B. Tang, J. Wang, X. Gao, H. Kou, X. Hui, X. Zeng, M. Qian, H. Song, Z.-K. Liu, D. Xu, Integrating data mining and machine learning to discover high-strength ductile titanium alloys. Acta Mater. 202, 211 (2021)

    CAS  Google Scholar 

  13. W. Yu, Y. Zhou, X. Chong, Y. Wei, C. Hu, A. Zhang, J. Feng, Investigation on elastic properties and electronic structure of dilute Ir-based alloys by first-principles calculations. J. Alloys Compds. 850, 156548 (2021)

    CAS  Google Scholar 

  14. C. Zou, J. Li, W.Y. Wang, Y. Zhang, B. Tang, H. Wang, D. Lin, J. Wang, H. Kou, D. Xu, Revealing the local lattice strains and strengthening mechanisms of Ti alloys. Comput. Mater. Sci. 152, 169 (2018)

    CAS  Google Scholar 

  15. Y. Zhou, W. Yu, X. Chong, Y. Wei, C. Hu, A. Zhang, J. Feng, Rapid screening of alloy elements to improve the elastic properties of dilute Pt-based alloys: high-throughput first-principles calculations and modeling. J. Appl. Phys. 128(23), 235103 (2020)

    CAS  Google Scholar 

  16. A.C. Brańka, K.W. Wojciechowski, Auxeticity of cubic materials: the role of repulsive core interaction. J. Non-Cryst. Solids 354(35–39), 4143 (2008)

    Google Scholar 

  17. I.-K. Suh, H. Ohta, Y. Waseda, High-temperature thermal expansion of six metallic elements measured by dilatation method and X-ray diffraction. J. Mater. Sci. 23(2), 757 (1988)

    CAS  Google Scholar 

  18. R.-Y. Li, Y.-H. Duan, Anisotropic elastic properties of MB (M = Cr, Mo, W) monoborides: a first-principles investigation. Philos. Mag. 96(10), 972 (2016)

    CAS  Google Scholar 

  19. H.B. Ozisik, E. Deligoz, H. Ozisik, E. Ateser, Phonon transport properties of NbCoSb compound. Mater. Res. Express 7, 025004 (2020)

    CAS  Google Scholar 

  20. Y.H. Duan, Y. Sun, M.J. Peng, S.G. Zhou, Anisotropic elastic properties of the Ca–Pb compounds. J. Alloys Comps. 595, 14 (2014)

    CAS  Google Scholar 

  21. B.-Y. Tang, P. Chen, D.-L. Li, J.-X. Yi, L. Wen, L.-M. Peng, W.-J. Ding, First-principles investigation of the structural and mechanical properties of β″ phase in Mg–Gd alloy system. J. Alloys Compds. 492(1–2), 416 (2010)

    CAS  Google Scholar 

  22. O.L. Anderson, D.G. Isaak, S. Yamamoto, Anharmonicity and the equation of state for gold. J. Appl. Phys. 65(4), 1534 (1989)

    CAS  Google Scholar 

  23. S.N. Biswas, P. Van’t-Klooster, N.J. Trappeniers, Effect of pressure on the elastic constants of noble metals from −196 to +25°C and up to 2500 bar. Physica B+C 103(2–3), 235 (1981)

    CAS  Google Scholar 

  24. Y.A. Chang, L. Himmel, Temperature dependence of the elastic constants of Cu, Ag, and Au above room temperature. J. Appl. Phys. 37(9), 3567 (1966)

    CAS  Google Scholar 

  25. S.M. Collard, R.B. McLellan, High-temperature elastic constants of gold single-crystals. Acta Metall. Mater. 39(12), 3143 (1991)

    CAS  Google Scholar 

  26. P. Mohazzabi, Temperature dependence of the elastic constants of copper, gold and silver. J. Phys. Chem. Solids 46(1), 147 (1985)

    CAS  Google Scholar 

  27. M. Born, Thermodynamics of crystals and melting. J. Chem. Phys. 7(8), 591 (1939)

    CAS  Google Scholar 

  28. X. Gong, W.-W. Xu, C. Cui, Q. Yu, W. Wang, T. Gang, L. Chen, Exploring alloying effect on phase stability and mechanical properties ofγ″-Ni3Nb precipitates with first-principles calculations. Mater. Des. 196, 109174 (2020)

    CAS  Google Scholar 

  29. G. Wang, Y. Jiang, Z. Li, X. Chong, J. Feng, Balance between strength and ductility of dilute Fe2B by high-throughput first-principles calculations. Ceram. Int. 47(4), 4758 (2021)

    CAS  Google Scholar 

  30. X. Xu, K. Fu, L. Li, Z. Lu, X. Zhang, Y. Fan, J. Lin, G. Liu, H. Luo, C. Tang, Dependence of the elastic properties of the early-transition-metal monoborides on their electronic structures: a density functional theory study. Physica B 419, 105 (2013)

    CAS  Google Scholar 

  31. J. Wang, Y. Du, S.L. Shang, Z.K. Liu, Y. Li, Effects of alloying elements on elastic properties of Al by first-principles calculations. J. Min. Metall. Sect. B 50(1), 37 (2014)

    CAS  Google Scholar 

  32. M.-X. Wang, H. Zhu, G.-J. Yang, K. Liu, J.-F. Li, L.-T. Kong, Solid-solution strengthening effects in binary Ni-based alloys evaluated by high-throughput calculations. Mater. Des. 198, 109359 (2021)

    CAS  Google Scholar 

  33. S.D. Wang, X.J. Liu, Z.F. Lei, D.Y. Lin, F.G. Bian, C.M. Yang, M.Y. Jiao, Q. Du, H. Wang, Y. Wu, S.H. Jiang, Z.P. Lu, Chemical short-range ordering and its strengthening effect in refractory high-entropy alloys. Phys. Rev. B 103(10), 104107 (2021)

    CAS  Google Scholar 

  34. G.P.M. Leyson, L.G. Hector, W.A. Curtin, Solute strengthening from first principles and application to aluminum alloys. Acta Mater. 60(9), 3873 (2012)

    CAS  Google Scholar 

  35. H. Kou, W. Li, J. Ma, J. Shao, Y. Tao, X. Zhang, P. Geng, Y. Deng, Y. Li, X. Zhang, F. Peng, Theoretical prediction of the temperature-dependent yield strength of solid solution strengthening Nickel-based alloys. Int. J. Mech. Sci. 140, 83 (2018)

    Google Scholar 

  36. L. Gao, R.S. Chen, E.H. Han, Effects of rare-earth elements Gd and Y on the solid solution strengthening of Mg alloys. J. Alloys Compds. 481(1–2), 379 (2009)

    CAS  Google Scholar 

  37. A. Akhtar, E. Teghtsoonian, Plastic deformation of Ni-Cr single crystals. Metall. Trans. 2(10), 2757 (1971)

    CAS  Google Scholar 

  38. I. Toda-Caraballo, P.E.J. Rivera-Díaz-del-Castillo, Modelling solid solution hardening in high entropy alloys. Acta Mater. 85, 14 (2015)

    CAS  Google Scholar 

  39. M.Z. Butt, Investigation of the activation-parameters of low-temperature slip cubic metals. Czechoslov. J. Phys. 49(8), 1177 (1999)

    CAS  Google Scholar 

  40. L. Čižek, P. Kratochvíl, B. Smola, Solid solution hardening of copper crystals. J. Mater. Sci. 9(9), 1517 (1974)

    Google Scholar 

  41. K. Mongkolsuttirat, J.R. Smyth, M. McLean, W.L. Brown, R.P. Vinci, The effects of solid solution and oxide dispersion alloying on the viscoelastic behavior of Au alloy thin films. Acta Mater. 168, 275 (2019)

    CAS  Google Scholar 

  42. Y.T. Ning, Strengthening of gold via alloying elements. Precious Met. 23, 51–56 (2002)

    CAS  Google Scholar 

  43. Y.T. Ning, Alloying and strengthening of gold via rare earth metal additions. Gold Bull. 34(3), 77 (2001)

    CAS  Google Scholar 

  44. C.M.L. Wu, D.Q. Yu, C.M.T. Law, L. Wang, Properties of lead-free solder alloys with rare earth element additions. Mater. Sci. Eng. R Rep. 44(1), 1 (2004)

    Google Scholar 

  45. I. Moravcik, H. Hadraba, L. Li, I. Dlouhy, D. Raabe, Z. Li, Yield strength increase of a CoCrNi medium entropy alloy by interstitial nitrogen doping at maintained ductility. Scr. Mater. 178, 391 (2020)

    CAS  Google Scholar 

  46. W.Y. Wang, K.A. Darling, Y. Wang, S.-L. Shang, L.J. Kecskes, X.D. Hui, Z.-K. Liu, Power law scaled hardness of Mn strengthened nanocrystalline Al Mn non-equilibrium solid solutions. Scr. Mater. 120, 31 (2016)

    CAS  Google Scholar 

  47. W.Y. Wang, S.L. Shang, Y. Wang, H. Kim, K.A. Darling, L.J. Kecskes, S.N. Mathaudhu, X.D. Hui, Z.-K. Liu, Solid-solution hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) alloys: an integrated density functional theory and electron work function study. Jom 67(10), 2433 (2015)

    CAS  Google Scholar 

  48. J. Lohmiller, N.C. Woo, R. Spolenak, Microstructure–property relationship in highly ductile Au–Cu thin films for flexible electronics. Mater. Sci. Eng. A 527(29–30), 7731 (2010)

    Google Scholar 

  49. S.L. Shang, W.Y. Wang, B.C. Zhou, Y. Wang, K.A. Darling, L.J. Kecskes, S.N. Mathaudhu, Z.K. Liu, Generalized stacking fault energy, ideal strength and twinnability of dilute Mg-based alloys: a first-principles study of shear deformation. Acta Mater. 67, 168 (2014)

    CAS  Google Scholar 

  50. S. Ogata, J. Li, S. Yip, Ideal pure shear strength of aluminum and copper. Science 298(5594), 807 (2002)

    CAS  Google Scholar 

  51. Y. Wang, M. Liao, B.J. Bocklund, P. Gao, S.-L. Shang, H. Kim, A.M. Beese, L.-Q. Chen, Z.-K. Liu, DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations. Calphad 75, 102355 (2021)

    CAS  Google Scholar 

  52. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys. 14(11), 2717 (2002)

    CAS  Google Scholar 

  53. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 100(13), 136406 (2008)

    Google Scholar 

  54. L. Vega, F. Vines, Generalized gradient approximation adjusted to transition metals properties: key roles of exchange and local spin density. J. Comput. Chem. 41(30), 2598 (2020)

    CAS  Google Scholar 

Download references

Acknowledgments

The authors would like to thank the financial support from the Rare and Precious Metals Material Genetic Engineering Project of Yunnan Province (202002AB080001-1, 202102AB080019-1), National Natural Science Foundation of China (51861018), Yunnan Fundamental Research Projects (Grant No. 202101AW070011, 202101BE070001-015), and the Youth Project of Yunnan Basic Research Program (No. 202001AU070033). We gratefully acknowledge HZWTECH for providing computation facilities.

Author information

Authors and Affiliations

  1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, 650093, China

    Ping Song, Wei Yu, Yehua Jiang, Jing Feng & Xiaoyu Chong

  2. Sino-Precious Metals Holding Co., Ltd., Kunming, 650221, China

    Jiankang Zhang & Aimin Zhang

Authors
  1. Ping Song
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Wei Yu
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Jiankang Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Aimin Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Yehua Jiang
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Jing Feng
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Xiaoyu Chong
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

PS: Methodology, Formal analysis, Investigation, Writing—original draft. WY: Visualization, Writing—review & editing. JZ: Methodology, Validation. AZ: Validation, Supervision. YJ: Methodology, Editing. JF: Project administration, Writing—review & editing. XC: Conceptualization, Supervision, Writing—review & editing.

Corresponding author

Correspondence to Xiaoyu Chong.

Ethics declarations

Conflict of interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Supplementary Information

Below is the link to the electronic supplementary material.

Supplementary file1 (DOCX 12474 kb)

Rights and permissions

Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Song, P., Yu, W., Zhang, J. et al. Insight into the influence of alloying elements on the elastic properties and strengthening of Au-based dilute alloys: A comprehensive high-throughput first-principles calculations and modeling. Journal of Materials Research 38, 450–460 (2023). https://doi.org/10.1557/s43578-022-00835-4

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1557/s43578-022-00835-4

Keywords

Search

Navigation