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First-principles study of structural, elastic and thermodynamic properties of Ni–Sn–P intermetallics

Published online by Cambridge University Press:  05 January 2017

Yali Tian  and
Ping Wu
Yali Tian*
Affiliation:
Department of Applied Physics, Tianjin University of Commerce, Tianjin 300134, People’s Republic of China; and Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072, People’s Republic of China
Ping Wu*
Affiliation:
Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072, People’s Republic of China
*
a) Address all correspondence to these authors. e-mail: tianyali@126.com
b) e-mail: pingwu@tju.edu.cn
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Abstract

First-principles calculations are performed to investigate the structural, elastic, and thermodynamic properties of Ni3SnP, Ni2SnP, Ni10SnP3, and Ni2P (here, Ni2P is used for comparison with Ni2SnP). Through calculation, the three ternary Ni–Sn–P intermetallics are all thermodynamic stable but Ni3SnP is elastically unstable. Ni2SnP has the largest degree of elastic anisotropy and is more brittle than Ni2P while Ni10SnP3 is close to be isotropic. The Debye temperature together with the Cahill’s model and Clark’s model are used to investigate the thermal conductivity of the compounds. The Debye temperature follows the sequence of Ni10SnP3 > Ni2SnP > Ni2P. Based on the Clark’s model, the minimum thermal conductivity is ranked as Ni10SnP3 > Ni2P > Ni2SnP which means the heat transfer property of Ni2SnP is lower than Ni2P when the temperature is higher than Debye temperature. The electronic density of states is analyzed. The origin of the elastic anisotropy of Ni2SnP is investigated.

Keywords

elastic propertiesthermal conductivityelectronic structure
Type
Articles
Information
Journal of Materials Research , Volume 32 , Issue 3 , 14 February 2017 , pp. 512 - 521
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Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Susan B. Sinnott

References

REFERENCES

Kim, P.G., Jang, J.W., Lee, T.Y., and Tu, K.N.: Interfacial reaction and wetting behavior in eutectic SnPb solder on Ni/Ti thin films and Ni foils. J. Appl. Phys. 86, 6746 (1999).Google Scholar
Park, M.S., Gibbons, S.L., and Arroyave, R.: Phase-field simulations of intermetallic compound growth in Cu/Sn/Cu sandwich structure under transient liquid phase bonding conditions. Acta Mater. 60, 6278 (2012).Google Scholar
Chung, C.K., Duh, J-G., and Kao, C.R.: Direct evidence for a Cu-enriched region at the boundary between Cu6Sn5 and Cu3Sn during Cu/Sn reaction. Scr. Mater. 63, 258 (2010).Google Scholar
Zhang, B-W. and Xie, H-W.: Effect of alloying elements on the amorphous formation and corrosion resistance of electroless Ni–P based alloys. Mater. Sci. Eng., A 281, 286 (2000).Google Scholar
Kumar, A., Chen, Z., Mhaisalkar, S.G., Wong, C.C., Teo, P.S., and Kripesh, V.: Effect of Ni–P thickness on solid-state interfacial reactions between Sn–3.5Ag solder and electroless Ni–P metallization on Cu substrate. Thin Solid Films 504, 410 (2006).CrossRefGoogle Scholar
Lin, Y-C. and Duh, J-G.: Phase transformation of the phosphorus-rich layer in SnAgCu/Ni–P solder joints. Scr. Mater. 54, 1661 (2006).Google Scholar
Matsuki, H., Lbuka, H., and Saka, H.: TEM observation of interfaces in a solder joint in a semiconductor device. Sci. Technol. Adv. Mater. 3, 261 (2002).Google Scholar
Jeon, Y-D., Nieland, S., Ostmann, A., Reichl, H., and Paik, K-W.: A study on interfacial reactions between electroless Ni–P under bump metallization and 95.5Sn–4.0Ag–0.5Cu alloy. J. Electron. Mater. 32, 548 (2003).Google Scholar
He, M., Chen, Z., and Qi, G.: Solid state interfacial reaction of Sn–37Pb and Sn–3.5Ag solders with Ni–P under bump metallization. Acta Mater. 52, 2047 (2004).Google Scholar
Kumar, A., He, M., and Chen, Z.: Barrier properties of thin Au/Ni–P under bump metallization for Sn–3.5Ag solder. Surf. Coat. Technol. 198, 283 (2005).Google Scholar
Kang, H-B., Bae, J-H., Yoon, J-W., Jung, S-B., Park, J., and Yang, C-W.: Characterization of ternary Ni2SnP layer in Sn–3.5Ag–0.7Cu/electroless Ni (P) solder joint. Scr. Mater. 63, 1108 (2010).Google Scholar
Furuseth, S. and Fjellvag, H.: Crystal structure of Ni2SnP. Acta Chem. Scand., Ser. A 39, 537 (1985).Google Scholar
Kang, H-B., Bae, J-H., Yoon, J-W., Jung, S-B., Park, J., and Yang, C-W.: Microstructure of interfacial reaction layer in Sn–Ag–Cu/electroless Ni (P) solder joint. J. Mater. Sci.: Mater. Electron. 22, 1308 (2011).Google Scholar
Hwang, C-W., Suganuma, K., Kiso, M., and Hashimoto, S.: Interface microstructures between Ni–P alloy plating and Sn–Ag–(Cu) lead-free solders. J. Mater. Res. 18, 2540 (2003).Google Scholar
Zeng, L. : file no. 51–1369 and 51-1370, ICDD Grant in Aid, (2000). Google Scholar
Keimes, V., Blume, V.M., Mewis, A., and Anorg, Z.: Preparation and crystal structure of MNi(10)P(3) (M: Zn, Ga, Sn, Sb). Allg. J. Chem. 625, 207 (1999).Google Scholar
Schmetterer, C., Vizdal, J., Flandorfer, H., and Ipser, H.: COST 531 Final Meeting, Vienna, May 2007.Google Scholar
Schmetterer, C., Vizdal, J., Kroupa, A., Kodentsov, A., and Ipser, H.: The Ni-rich part of the Ni–P–Sn System: Isothermal sections. J. Electron. Mater. 38, 2275 (2009).Google Scholar
Chung, T.J., Moon, W.H., Park, Y.G., Kim, M.C., and Choi, C.K.: First-principle study on substitution of Cu or P into Ni–Sn intermetallic compounds. Intermetallics 18, 1228 (2010).CrossRefGoogle Scholar
Kresse, G. and Furthmüller, J.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B: Condens. Matter Mater. Phys. 54, 11169 (1996).Google Scholar
Perdew, J.P., Burke, K., and Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).Google Scholar
Monkhorst, H.J. and Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B: Condens. Matter Mater. Phys. 13, 5188 (1976).Google Scholar
Methfessel, M. and Paxton, A.T.: High-precision sampling for Brillouin-zone integration in metals. Phys. Rev. B: Condens. Matter Mater. Phys. 40, 3616 (1989).CrossRefGoogle ScholarPubMed
Yang, Y., Li, Y.Z., Lu, H., Yu, C., and Chen, J.M.: First-principles calculations of Zn substitutions in Cu6 Sn5 . Comput. Mater. Sci. 65, 490 (2012).Google Scholar
Mei, Z.: Lead-free Solder Interconnect Reliability (ASM International, 2005); pp. 29–66.Google Scholar
Shang, S.L., Wang, Y., and Liu, Z-K.: First-principles elastic constants of α- and θ-Al2O3 . Appl. Phys. Lett. 90, 101909 (2007).Google Scholar
Cheng, H-C., Yu, C-F., and Chen, W-H.: First-principles density functional calculation of mechanical, thermodynamic and electronic properties of CuIn and Cu2In crystals. J. Alloys Compd. 546, 286 (2013).Google Scholar
Du, J.L., Wen, B., Melnik, R., and Kawazoe, Y.: Phase stability, elastic and electronic properties of Cu–Zr binary system intermetallic compounds: A first-principles study. J. Alloys Compd. 588, 96 (2014).Google Scholar
Lau, K. and McCurdy, A.K.: Elastic anisotropy factors for orthorhombic, tetragonal, and hexagonal crystals. Phys. Rev. B: Condens. Matter Mater. Phys. 58, 8980 (1998).Google Scholar
Zhang, X.D., Ying, C.H., and Li, Z.J.: First-principles calculations of structural stability, elastic, dynamical and thermodynamic properties of SiGe, SiSn, GeSn. Superlattices Microstruct. 52, 459 (2012).Google Scholar
Cahill, D.G., Watson, S.K., and Pohl, R.O.: Lower limit to the thermal conductivity of disordered crystals. Phys. Rev. B: Condens. Matter Mater. Phys. 46, 6131 (1992).Google Scholar
Clarke, D.R. and Levi, C.G.: Materials design for the next generation thermal barrier coatings. Annu. Rev. Mater. Res. 33, 383 (2003).Google Scholar
Zhao, D.D., Zhou, L.C., Du, Y., Wang, A.J., Peng, Y.B., Kong, Y., Sha, C.S., Ouyang, Y.F., and Zhang, W.Q.: Structure, elastic and thermodynamic properties of the Ni–P system from first-principles calculations. CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 35, 284 (2011).Google Scholar
Li, C.M., Zeng, S.M., and Chen, Z.Q.: First-principles calculations of elastic and thermodynamic properties of the four main intermetallic phases in Al–Zn–Mg–Cu alloys. Comput. Mater. Sci. 93, 210 (2014).Google Scholar
Pugh, F.: XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag. 45, 823 (1954).Google Scholar
Duan, Y.H., Sun, Y., and Lu, L.: Thermodynamic properties and thermal conductivities of TiAl3-type intermetallics in Al–Pt–Ti system. Comput. Mater. Sci. 68, 229 (2013).Google Scholar
Deng, H.C.: Theoretical prediction of the structural, electronic, mechanical and thermodynamic properties of the binary α-As2Te3 and β-As2Te3 . J. Alloys Compd. 656, 695 (2016).Google Scholar