Skip to content
Licensed Unlicensed Requires Authentication Published by De Gruyter December 29, 2021

Theoretical Calculation of the Cu–Ni, Ag–Ni and Au–Ni Miscibility Gaps

  • Catherine Colinet and Alain Pasturel

Abstract

The total energies of formation of Cu–Ni, Ag–Ni and Au–Ni superstructures based on a fcc lattice have been calculated using the linear-muffin-tin-orbital (LMTO) method in the full potential approach. Both unrelaxed and relaxed structures have been included in the calculations. The energy of formation is decomposed into three terms, a volume deformation contribution, a chemical contribution and a relaxation contribution. The enthalpies of mixing of the disordered solid solutions have been calculated using an Ising-like cluster expansion for both the chemical and relaxation effects. In the Gibbs energy of mixing, a configurational entropy of mixing calculated with the cluster variation method (CVM) has been introduced and the thermal excitations due to the electronic and vibrational effects have been taken into account. The miscibility gaps displayed in the three considered binary systems have been calculated.


C. Colinet, A. Pasturel LTPCM/ENSEEG Domaine Universitaire, BP 75 38402 St. Martin d'Héres Cedex France

Dedicated to Professor Dr. rer. nat. Gerhard Inden on the occasion of his 60th birthday


Literature

1 Sanchez , J.M.; de Fontaine, D.: in M.O’Keefe and A. Navrotsky (eds). Structure and Bonding in Crystals, Vol. 2, Academic Press, New York (1981).Search in Google Scholar

2 Sanchez, J.M.; Ducastelle, F.: Physica A 128 (1984) 334.10.1016/0378-4371(84)90096-7Search in Google Scholar

3 Connolly, J.W.: Williams, A.R.: Phys. Rev. B 44 (1983) 5169.10.1103/PhysRevB.27.5169Search in Google Scholar

4 Chakrabarti, D.J.; Laughlin, D.E.; Chen, S.W.; Chang, Y.A.: Cu– Ni, in: P. Nash (ed.). Phase Diagrams of Binary Nickel Alloys, ASM International, Materials Park, OH 44073.Search in Google Scholar

5 Singleton, M.; Nash,P.: Ag–Ni, as Ref. [4].Search in Google Scholar

6 Okamoto, H.; Massalski, T.B.: Au–Ni, as Ref. [4].Search in Google Scholar

7 Bienzle, M.; Oishi, T.; Sommer, F.: J. Alloys Comp. 220(1995) 182.10.1016/0925-8388(94)06003-7Search in Google Scholar

8 Andersen, O.K.: Phys. Rev. B 12 (1975) 3060.10.1103/PhysRevB.12.3060Search in Google Scholar

9 Andersen, O.K.: in P. Phariseau, W.M. Temmerman (eds). Electronic Structure of Complex Systems, Vol. 5, Plenum, New York (1984).Search in Google Scholar

10 Methfessel, M.: Phys. Rev. B 38 (1988) 1537.10.1103/PhysRevB.38.1537Search in Google Scholar

11 Paxton, A.T.; Methfessel, M.; Polatoglou, H.M.: Phys. Rev. B 41 (1990) 1537.10.1103/PhysRevB.41.8127Search in Google Scholar

12 Von Barth, U.: Hedin, L.: J. Phys. C 5 (1972) 1629.10.1088/0022-3719/5/13/012Search in Google Scholar

13 Murnaghan, F.D.: Proc. Natl. Acad. Sci. USA 30 (1944) 244.10.1073/pnas.30.9.244Search in Google Scholar

14 Wolverton, C.; Zunger, A.: Comp. Mater. Sci. 8 (1997) 107.10.1016/S0927-0256(97)00023-2Search in Google Scholar

15 Asta, M.; Foiles, S.M.: Phys. Rev. B 53 (1996) 2389.10.1103/PhysRevB.53.2389Search in Google Scholar

16 Lu, Z.W.; Wei, S.H.; Zunger, A.: Europhys. Lett. 21 (1993) 221.10.1209/0295-5075/21/2/017Search in Google Scholar

17 Ferreira, L.G.; Mbaye, A.A.; Zunger, A.: Phys. Rev. B 37 (1988) 10547.10.1103/PhysRevB.37.10547Search in Google Scholar PubMed

18 Wei, S.H.; Ferreira, L.G., Zunger, A.: Phys. Rev. B 41 (1990) 8240.10.1103/PhysRevB.41.8240Search in Google Scholar

19 Lu, Z.W.; Wei, S.H.; Zunger, A.: Phys. Rev. Lett. 66 (1991) 1753.10.1103/PhysRevLett.66.1753Search in Google Scholar PubMed

20 Lu, Z. W.; Wei, S.H.; Zunger, A.; Frota-Pessoa, S.; Ferreira, L.G.: Phys. Rev. B 44 (1991) 512.10.1103/PhysRevB.44.512Search in Google Scholar

21 Moruzzi, V.L.; Janak, J.F.; Schwark, K.: Phys. Rev. B 37 (1988) 790.10.1103/PhysRevB.37.790Search in Google Scholar PubMed

Received: 1998-09-08
Published Online: 2021-12-29

© 1998 Carl Hanser Verlag, München

Downloaded on 28.3.2024 from https://www.degruyter.com/document/doi/10.3139/ijmr-1998-0166/pdf
Scroll to top button