Hostname: page-component-7f64f4797f-d7bbv Total loading time: 0 Render date: 2025-11-03T16:43:00.087Z Has data issue: false hasContentIssue false
  • English
  • Français

Glass-forming region of the Ni–Nb–Ta ternary metal system determined directly from n-body potential through molecular dynamics simulations

Published online by Cambridge University Press:  31 January 2011

Y. Dai ,
J.H. Li ,
X.L. Che  and
B.X. Liu
B.X. Liu*
Affiliation:
Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China
*
a) Address all correspondence to this author. e-mail: dmslbx@tsinghua.edu.cn
Get access

Abstract

An n-body Ni–Nb–Ta potential is constructed to conduct molecular dynamics simulations using 129 solid solution models with various compositions. Comparing the relative stability of solid solutions versus their disordered counterparts, simulations determine two critical solid-solubility lines, which define a region in the composition triangle. If an alloy is located inside the defined region, a disordered state is energetically favored; if it is located outside, a crystalline solid solution is preserved. The region is therefore named as the metallic glass-forming region.

Keywords

AmorphousPhase transformationSimulation

Information

Type
Articles
Information
Journal of Materials Research , Volume 24 , Issue 5 , May 2009 , pp. 1815 - 1819
Copyright
Copyright © Materials Research Society 2009

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

REFERENCES

1.Lee, M.H., Kim, J.H., Park, J.S., Kim, J.C., Kim, W.T., and Kim, D.H.: Fabrication of Ni–Nb–Ta metallic glass reinforced Al-based alloy matrix composites by infiltration casting process. Scr. Mater. 50, 1367 (2004).Google Scholar
2.Lee, M., Bae, D., Kim, W., and Kim, D.: Ni-based refractory bulk amorphous alloys with high thermal stability. Mater. Trans. 44, 2084 (2003).CrossRefGoogle Scholar
3.Kim, K.D., Kim, K.B., Kim, Y.C., Lee, D.Y., and Kim, D.H.: Hydrogen permeation and surface characteristics of Pd-coated Ni–Nb–Ta amorphous alloy membrane. Mater. Sci. Forum 510–511, 810 (2006).CrossRefGoogle Scholar
4.Li, J.H., Dai, X.D., Liang, S.H., Tai, K.P., Kong, Y., and Liu, B.X.: Interatomic potentials of the binary transition metal systems and some applications in materials physics. Phys. Rep. 455, 1 (2008).Google Scholar
5.Dai, X.D., Li, J.H., Guo, H.B., and Liu, B.X.: Structural stability and characteristics of the metastable Ag–W phases studied by ab initio and molecular dynamics calculations. J. Appl. Phys. 101, 063512 (2007).CrossRefGoogle Scholar
6.Liang, S.H., Li, J.H., and Liu, B.X.: Solid-state amorphization of an immiscible Nb–Zr system simulated by molecular dynamics. Comput. Mater. Sci. 42, 550 (2008).Google Scholar
7.Dai, X.D., Kong, Y., and Li, J.H.: Long-range empirical potential model: Application to fcc transition metals and alloys. Phys. Rev. B 75, 104101 (2007).CrossRefGoogle Scholar
8.Dai, X.D., Li, J.H., and Kong, Y.: Long-range empirical potential for the bcc structured transition metals. Phys. Rev. B 75, 052102 (2007).CrossRefGoogle Scholar
9.Kresse, G. and Hafner, J.: Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558 (1993).CrossRefGoogle ScholarPubMed
10.Kresse, G. and Furthmuller, J.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).CrossRefGoogle ScholarPubMed
11.Villars, P. and Calvert, L.D.: Pearson's Handbook of Crystallo-graphic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1997).Google Scholar
12.Parrinello, M. and Rahman, A.: Polymorphic transitions in single crystals: A new molecular dynamics method., J. Appl. Phys. 52, 7182 (1981).Google Scholar
13.Allen, M.P. and Tildesley, D.J.: Computer Simulation of Liquids (Oxford University Press, London, 1987).Google Scholar
14.Frenkel, D. and Smit, B.: Understanding Molecular Simulations: From Algorithms to Application (Academic Press, San Diego, 2002).Google Scholar
15.Gallego, L.J., Somaza, J.A., Alonso, J.A., and Lopez, J.M.: Prediction of the glass formation range of transition metal alloys. J. Phys. F: Met. Phys. 18, 2149 (1988).Google Scholar
16.Tai, K.P., Wang, L.T., and Liu, B.X.: Distinct atomic structures of the Ni–Nb metallic glasses formed by ion beam mixing. J. Appl. Phys. 102, 124902 (2007).CrossRefGoogle Scholar
17.Lai, W.S., Zhang, Q., and Liu, B.X.: Solubility criterion for sequential disordering in metal-metal multilayers upon solid-state reaction. Philos. Mag. Lett. 81, 45 (2001).CrossRefGoogle Scholar
18.Liu, B.X. and Zhang, Z.J.: Formation of nonequilibrium solid phases by ion irradiation in the Ni-Ta system and their thermodynamic and growth-kinetics interpretations. Phys. Rev. B 49, 12519 (1994).CrossRefGoogle ScholarPubMed
19.de Boer, F.R., Boom, R., Mattens, W.C.M., Miedema, A.R., and Niessen, A.K.: Cohesion in Metals: Transition Metal Alloys (Amsterdam, North-Holland, 1988).Google Scholar
20.Egami, T.: Atomistic mechanism of bulk metallic glass formation. J. Non-Cryst. Solids 317, 30 (2003).Google Scholar
21.Liu, B.X., Johnson, W.L., Nicolet, M-A., and Lau, S.S.: Structural difference rule for amorphous alloy formation by ion mixing. Appl. Phys. Lett. 42, 45 (1983).CrossRefGoogle Scholar