Hostname: page-component-76fb5796d-45l2p Total loading time: 0 Render date: 2024-04-27T04:16:53.564Z Has data issue: false hasContentIssue false
  • English
  • Français

Prediction of metastable phase formation in an immiscible Cu–Cr system from interatomic potential and ab initio calculation

Published online by Cambridge University Press:  03 March 2011

H. R. Gong ,
L. T. Kong  and
B. X. Liu
H. R. Gong
Affiliation:
Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China; and State Key Laboratory of Solid-State Microstructure, Nanjing University, Nanjing 210093, People's Republic of China
L. T. Kong
Affiliation:
Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China; and State Key Laboratory of Solid-State Microstructure, Nanjing University, Nanjing 210093, People's Republic of China
B. X. Liu*
Affiliation:
Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China; and State Key Laboratory of Solid-State Microstructure, Nanjing University, Nanjing 210093, People's Republic of China
*
a)Author to whom correspondence should be addressed. e-mail: dmslbx@tsinghua.edu.cn
Get access

Abstract

Ab initio calculation was performed to predict the structures, lattice constants, and cohesive energies of metastable Cu75Cr25 and Cu50Cr50 phases. An n-body Cu–Cr potential was derived through fitting to some ab initio calculated results and was capable of reproducing some intrinsic properties of the Cu–Cr system. Based on the derived potential, molecular dynamics simulations predicted that for a Cu100−xCrx alloy, the face-centered-cubic structure is more stable than the body-centered-cubic (bcc) one when 0 ≤ x ≤ 25, while the bcc structure becomes energetically favored when 25 < x ≤ 100. Interestingly, the predictions match well with the experimental observations.

Type
Rapid Communications
Information
Journal of Materials Research , Volume 18 , Issue 10 , October 2003 , pp. 2300 - 2303
Copyright
Copyright © Materials Research Society 2003

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.)

References

REFERENCES

1.Liu, B.X., Lai, W.S., and Zhang, Q., Mater. Sci. Eng. R 244, 1 (2000).CrossRefGoogle Scholar
2.Non-Equilibrium Processing of Materials, edited by Surayanayana, C. (Pergamon, Amsterdam, The Netherlands, 1999).Google Scholar
3.deBoer, F.R., Boom, R., Mattens, W.C.M., Miedema, A.R., and Niessen, A.K., Cohesion in Metals: Transition Metal Alloys (North Holland, Amsterdam, The Netherlands, 1989).Google Scholar
4.Correia, J.B., Davies, H.A., Sellars, C.M., Sainz, J., Gutierrez, I., Castro, F., Fuentes, M., Shohoji, N., and Carvalhinhos, H., Mater. Sci. Eng. A 133, 265 (1991).CrossRefGoogle Scholar
5.Nallamshetty, K. and Angadi, M.A., Phys. Status Solidi (a) 132, 397 (1992).CrossRefGoogle Scholar
6.Artunç, N., J. Phys., Condens. Matter 7, 5229 (1995).CrossRefGoogle Scholar
7.Shen, T.D. and Koch, C.C., Acta Mater. 44, 753 (1996).CrossRefGoogle Scholar
8.Michaelsen, C., Gente, C., and Bormann, R., J. Mater. Res. 12, 1463 (1997).CrossRefGoogle Scholar
9.Zeng, K.J. and Hämäläinen, M., Calphad 19, 93 (1995).CrossRefGoogle Scholar
10.Kresse, G. and Hafner, J., Phys. Rev. B 47, 558 (1993).CrossRefGoogle Scholar
11.Vanderbilt, D., Phys. Rev. B 41, 7892 (1990).CrossRefGoogle Scholar
12.Perdew, J.P. and Wang, Y., Phys. Rev. B 45, 13244 (1992).CrossRefGoogle Scholar
13.Monkhorst, H.J. and Pack, J.D., Phys. Rev. B 13, 5188 (1976).CrossRefGoogle Scholar
14.Shin, S.M., Ray, M.A., Rigsbee, J.M., and Greene, J.E., Appl. Phys. Lett. 43, 249 (1983).CrossRefGoogle Scholar
15.Dirks, A.G. and Broek, J.J. Van den, J. Vac. Sci. Technol. A 3, 2618 (1985).CrossRefGoogle Scholar
16.Ogino, Y., Yamasaki, T., Murayama, S., and Sakai, R., Non-Cryst, J.. Solids 117/118, 737 (1990).Google Scholar
17.Cai, J. and Ye, Y.Y., Phys. Rev. B 54, 8398 (1997).CrossRefGoogle Scholar
18.Johnson, R.A. and Oh, D.J., J. Mater. Res. 4, 1195 (1989).CrossRefGoogle Scholar
19.Guellil, A.M. and Adams, J.B., J. Mater. Res. 7, 639 (1992).CrossRefGoogle Scholar
20.Gong, H.R., Kong, L.T., Lai, W.S., and Liu, B.X., Phys. Rev. B 66, 104204 (2002).CrossRefGoogle Scholar
21.Finnis, M.W. and Sinclair, J.E., Philos. Mag. A 50, 45 (1984).CrossRefGoogle Scholar
22.Parrinello, M. and Rahman, A., J. Appl. Phys. 52, 7182 (1981).CrossRefGoogle Scholar
23.Payne, A.P. and Clemens, B.M., J. Mater. Res. 7, 1370 (1992).CrossRefGoogle Scholar