Abstract
The relative importance of various free energy contributions to phase stability in the Ni-Cr system is investigated using total energy calculations in the local density approximation combined with the cluster expansion and the cluster variation method. In particular, we develop a formalism to calculate the vibrational free energy in disordered alloys exhibiting short-range order. The methodology is well adapted to be used in conjunction with first-principles total energy calculations. It is found that the coupling between configurational and displacive degrees of freedom is crucial for the accurate description of the equilibrium phase diagram of the Ni-Cr system, with electronic excitations playing a less important role and the effects of short-range order being essentially negligible.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
References
J. M. Sanchez, F. Ducastelle, and D. Gratias, Physica A 128, 334 (1984).
J. M. Sanchez, Phys. Rev. B 46, 14013 (1993).
J.M. Sanchez, in Theory and Applications of the Cluster Variation and Path Probability Methods, edited by J. L. Moran-López and J. M. Sanchez, ( Plenum, New York, 1996 ).
W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
C. Wolverton and A. Zunger, Phys. Rev. B 52, 8813 (1995).
E. G. Moroni, G. Grimvall, and T. Jarborg, Phys. Rev. Lett. 76, 2758 (1996).
P. J. Craievich, J. M. Sanchez, M. Weinert, and R. E. Watson, Phys. Rev. B 55, 787 (1997).
S. de Gironcoli, P. Giannozzi, and S. Baroni, Phys. Rev. Lett. 66 2116 (1991)
Z. W. Lu et al., Phys. Rev. B 44, 512 (1991).
V. L. Moruzzi, J. F. Janak, and K. Schwartz, Phys. Rev. B 37, 790 (1988).
J. M. Sanchez, J. P. Stark, and V. L. Moruzzi, Phys. Rev. B 44, 5411 (1991).
M. Asta, R. McCormack, and D. de Fontaine, Phys. Rev. B 48, 748 (1993).
J. D. Becker and J. M. Sanchez, Mater. Sci. Eng. A 170, 161 (1993).
T. Mohri, S. Takizawa, and K. Terakura, J. Phys. Condens. Matter 35, 1473 (1993)
C. Amador, W. R. L. Lambrecht, and B. Segall, Mat. Res. Symp. Proc. 253, 297 (1992).
J. M. Sanchez, in Structural and Phase Stability of Alloys, edited by J. L. Moran-López, F. Mejía-Lira, and J. M. Sanchez, ( Plenum Press, New York, 1992 ).
C. Colinet et al., J. Phys. Condens. Matter 6, L47 (1994).
G. D. Garbulsky and G. Ceder, Phys. Rev. B 53, 8993 (1996).
A. Chiolero and D. Baeriswyl, J. Stat. Phys. 76, 347 (1994)
P. J. Craievich, Ph.D. Thesis, The University of Texas at Austin, 1997.
P. J. Craievich, M. Weinert, J. M. Sanchez, and R. E. Watson, Phys. Rev. Lett. 72, 3076 (1994).
H. L. Skriver, The LMTO Method ( Springer-Verlag, Berlin, 1984 ).
R. Hultgren et al., Selected Values of the Thermodynamic Properties of Binary Alloys (Am. Soc. Metals, Metals Park, OH, 1973).
N. C. Tso, M. Kosugi, and J. M. Sanchez, Acta Metall. 37, 121 (1989).
R. Kikuchi, Phys. Rev. 81, 988 (1951).
J. M. Sanchez and D. de Fontaine, Phys. Rev. B 17, 2926 (1978).
J. M. Sanchez, M. C. Cadeville, V. Pierron-Bohnes, and G. Irden, Phys. Rev. B 54, 8958 (1996).
T. B. Massalski, J. L. Murray, L. H. Bennett, and Hugh Baker, Binary Alloy Phase Diagrams; Selected Values of the Thermodynamic Properties of Binary Alloys (Am. Soc. Metals, Metals Park, OH, 1973 ).
R. P. Feynman, Statistical Mechanics, A set of Lectures (W. A. Benjamin Inc., Reading, Massachusetts, 1972 ).
B. T. M. Willis and A. W. Pryor, Thermal Vibrations in Crystallography ( Cambridge University Press, Cambridge, 1975 ).
R. J. Birgeneau, J. Cordes, G. Dolling, and A. D. B. Woods, Phys. Rev. 136, 1359 (1964).
W. M. Shaw and L. D. Muhlestein, Phys. Rev. B 4, 969 (1971).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1998 Springer Science+Business Media New York
About this chapter
Cite this chapter
Sanchez, J.M., Craievich, P.J. (1998). First-Principles Study of Phase Equilibria in the Ni-Cr System. In: Morán-López, J.L. (eds) Current Problems in Condensed Matter. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-9924-8_30
Download citation
DOI: https://doi.org/10.1007/978-1-4757-9924-8_30
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4757-9926-2
Online ISBN: 978-1-4757-9924-8
eBook Packages: Springer Book Archive