Hostname: page-component-76fb5796d-x4r87 Total loading time: 0 Render date: 2024-04-26T18:39:07.039Z Has data issue: false hasContentIssue false
  • English
  • Français

First-Principles Calculations of Phase Stability for High Temperature Intermetallics

Published online by Cambridge University Press:  26 February 2011

J.D. Becker ,
J.M. Sanchez  and
J.K. Tien
J.D. Becker
Affiliation:
The University of Texas, Center for Materials Science and Engineering, 8.102 ETC II, Austin, TX 78712
J.M. Sanchez
Affiliation:
The University of Texas, Center for Materials Science and Engineering, 8.102 ETC II, Austin, TX 78712
J.K. Tien
Affiliation:
The University of Texas, Center for Materials Science and Engineering, 8.102 ETC II, Austin, TX 78712
Get access

Abstract

Total energy electronic structure calculations are performed for the elements and selected binary ordered compounds of the ternary system Nb-Ru-Zr. These calculations provide binding energies, atomic volumes, bulk moduli, Debye temperatures, and Grüneiesen constants for the selected structures and compounds. Volume dependent pair and many-body chemical interactions are also obtained from the total energy results which, in turn, are used to study partially ordered alloys at finite temperatures. The stability of all the binary intermetallic compounds experimentally observed at low temperatures is correctly predicted by the first-principles calculations. The solid state portion of the Nb-Ru binary phase diagram is calculated using the chemical interactions obtained from the total energy calculations, a Debye-Grüneisen model for the vibrational free energy and the cluster variation method (CVM) for the configurational entropy with a local volume relaxation scheme. The calculations reproduce the experimentally observed ordering temperature of the NbRu3 intermetallic to within 2%.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 213: Symposium Q – High-Temperature Ordered Intermetallic Alloys IV , 1990 , 113
Copyright
Copyright © Materials Research Society 1991

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. Srivastava, G.P., Martins, J.L., and Zunger, A., Phys. Rev. B 31, 3561 (1985).Google Scholar
2. Wei, S.-H., Mbaye, A., Ferreira, L.G., and Zunger, A., Phys. Rev. B 36, 4163 (1987)Google Scholar
3. Carlsson, A.E. and Sanchez, J.M., Solid State Comm. 65 (6), 527–530 (1988);Google Scholar
3a. Sanchez, J.M., Becker, J.D., and Carlsson, A.E. in Proceedings of the International Conference on Computer Applications to Materials Science and Engineering, edited by Doyama, M., (in press) (1990).Google Scholar
4. Kikuchi, R., Phys. Rev. 81 (6), 988 (1951)Google Scholar
5. Skriver, H.L., The LMTO Method: Muffin-Tin Orbitals and Electronic Structure, (Springer-Verlag, Berlin, 1984).Google Scholar
6. Moruzzi, V.L., Janak, J.F., and Schwartz, K., Phys. Rev. B 37 (2), 790–799 (1988)Google Scholar
7. Sanchez, J.M., Ducastelle, F., and Gratias, D., Physica 128A, 334–350 (1984)Google Scholar
8. Massalski, T.B., Binary Alloy Phase Diagrams, (ASM, Metals Park, OH 1986), 1692.Google Scholar
9. American Institute of Physics Handbook, 3rd ed. (McGraw-Hill, New York 1970) Tables 4e-10 and 9d-3.Google Scholar
10. Villars, P. and Calvert, L.D., Pearson's Handbook of Crystallographic Data for Intermetallic Phases, (ASM, Metals Park, OH 1985).Google Scholar