Abstract
The structural, elastic and thermodynamic properties of AuSn, AuSn2, AuSn4 and Au5Sn are investigated by first-principles calculations. Through calculation, the four intermetallic compounds are all thermodynamically stable and AuSn has the largest negative formation energy. They are all ductile, anisotropic and have low stiffness. In addition, Au5Sn is different from the others, since it is elastically unstable and possesses the highest anisotropy and hardness, mainly due to the strong Au–Au covalent bonds. Based on the quasi-harmonic Debye model, the thermodynamic properties of AuSn, such as the volume, thermal expansion coefficient, bulk modulus, Debye temperature and heat capacity with temperature variation in the range of 0–20 GPa, are obtained. The results indicate the increments of both the volume and thermal expansion coefficient with temperature become slow when the pressure is more than 10 GPa, and the bulk modulus and Debye temperature are almost constant below 100 K and then become linear decreasing as temperature increases. It is found that the influence of temperature on heat capacity is much more obvious than that of pressure.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
G.S. Matijasevic, C.C. Lee, and C.Y. Wang, Thin Solid Films 223, 276 (1993).
D.G. Ivey, Micron 29, 281 (1998).
A.A. Wronkowsk, G. Czerniak, and A. Wronkowski, Appl. Surf. Sci 610, 161 (2014).
Y.K. Wang, W.S. Liu, Y.Z. Man, Y.F. Huang, Y. Tang, F. Cheng, and Q. Yu, Mater. Sci. Eng. A 610, 161 (2014).
R.R. Chromik, D.N. Wang, A. Shugar, L. Limata, M.R. Notis, and R.P. Vinci, Mater. Res. Soc. 20, 2161 (2005).
L. Zavalij, A. Zribi, R.R. Chromik, S. Pitely, P.Y. Zavalij, and E.J. Cotts, J. Alloy. Compd. 334, 79 (2002).
J.Y. Tsai, C.W. Chang, Y.C. Shieh, Y.C. Hu, and C.R. Kao, J. Electron. Mater. 34, 182 (2005).
J.W. Yoon, H.S. Chun, J.M. Koo, and H.J. Lee, Scr. Mater. 56, 661 (2007).
P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
J.W. Yoon, H.S. Chun, B.I. Noh, and S.B. Jung, Microelectron. Reliab. 48, 1857 (2008).
X.F. Wei, Y.K. Zhang, and R.C. Wang, Microelectron. Reliab. 53, 748 (2013).
H.M. Chen and X.P. Zhong, J. Guangxi Univ. (Nat. Sci. Ed.) 29, 98 (2004).
S. Misra, B.W. Howlett, and M.B. Bever, Trans. Met. Soc. AIME 233, 749 (1965).
G. Ghosh, J. Mater. Res. 23, 1398 (2008).
C. Ghosh, Intermetallics 18, 2178 (2010).
C.E. Ho, L.C. Shiau, and C.R. Kao, J. Electron. Mater. 31, 1264 (2002).
J.Q. Hu and M.Z. Xie, Acta Phys. Sin. 62, 247102 (2013).
B.N. Dutta and B. Dayal, Phys. Status. Solidi. 3, 473 (1963).
K. Osada, S. Yamaguchi, and M. Hirabayashi, Trans. Jpn. Inst. Met. 15, 256 (1974).
J.P. Jan, W.B. Pearson, A. Kjekshus, and S.B. Woods, Can. J. Phys. 41, 2252 (1963).
K. Schubert, H. Breimer, and R. Gohle, Z. Metallkde. 50, 146 (1959).
R. Kubiak and M. Wolcyrz, J Less Common Met. 97, 265 (1984).
W.J. Helfrich and R.A. Dodd, Acta Metall. 12, 667 (1964).
Y.F. Wu, B. Wu, and Z.Y. Wei, et al., Intermetallics 53, 26 (2014).
W. Zhou, L.J. Liu, B.L. Li, and P. Wu, Comp. Mater. Sci. 46, 921 (2009).
S. Wang and H.J. Ye, Phys. Condens. Matter 15, 5307 (2003).
Gökhan Gökoğlu, J. Phys. Chem. Solids 69, 2924 (2008).
W.C. Hua, Y.A. Liu, D.J. Li, and H.L. Jin, Comp. Mater. Sci. 99, 381 (2015).
R.M. Wentzcovitch, N.L. Ross, and G.D. Price, Phys. Earth Planet. Inter. 90, 101 (1995).
J.E. Osburn, M.J. Mehl, and B.M. Klein, Phys. Rev. B 43, 1805 (1991).
F.G. Yost, M.M. Karnowsky, W.D. Drotning, and J.H. Gieske, Metall. Mater. Trans. A 21, 1885 (1990).
R. An, C.Q. Wang, and Y.H. Tian, J. Electron. Mater. 37, 968 (2008).
F. Pugh, XCII. Philos. Mag. 45, 823 (1954).
X.D. Zhang, C.H. Ying, and Z.J. Li, Superlattice Microstruct. 52, 459 (2012).
H.-C. Cheng, C.-F. Yu, and W.-H. Chen, J. Alloy Compd. 546, 286 (2013).
H.-C. Cheng, C.-F. Yu, and W.-H. Chen, Comp. Mater. Sci. 81, 146 (2014).
A. Vicenzo, M. Rea, L. Vonella, M. Bestetti, and P.L. Cavallotti, J. Solid State Electrochem. 8, 159 (2004).
J. Ciulik and M.R. Notis, Materials and Processes, in Proceedings of the 2nd ASM International Electronic Materials and Processing Congress, ASM International, Materials Park, 1989, pp. 57–61.
G. Ghosh, J. Mater. Res. 19, 1439 (2004).
M.A. Blanco, E. Francisco, and V. Luana, Comput. Phys. Commun. 158, 57 (2004).
E. Francisco, M.A. Blanco, and G. Sanjurjo, Phys. Rev. B 63, 094104 (2001).
W. Zhou, L.J. Liu, and P. Wu, Intermetallics 18, 922 (2010).
J.N. Yuan, Z.L. Lv, and Q. Lu, Solid State Sci. 40, 1 (2015).
Acknowledgements
This work was supported by the National Natural Science Foundation of China (51572190), and the super computing resources were supported by the High Performance Computing Center of Tianjin University, China.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Tian, Y., Zhou, W. & Wu, P. A Density Functional Investigation of the Structural, Elastic and Thermodynamic Properties of the Au–Sn Intermetallics. J. Electron. Mater. 45, 639–647 (2016). https://doi.org/10.1007/s11664-015-4164-z
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11664-015-4164-z