Augmented-space recursive technique for the analysis of alloy phase stability in random binary alloys.

作者: Indra Dasgupta , Tanusri Saha , Abhijit Mookerjee

DOI: 10.1103/PHYSREVB.51.3413

关键词: Statistical physicsPhase stabilityRecursion methodAlloyBinary numberCluster (physics)Space (mathematics)Physics

摘要: We introduce the augmented-space recursion method coupled with orbital peeling technique as a powerful tool for calculation of effective cluster interactions, and useful study alloy phase stability. An application to well studied Pd-V system has been carried out.

参考文章(25)
A. Gonis, X. -G. Zhang, A. J. Freeman, P. Turchi, G. M. Stocks, D. M. Nicholson, Configurational energies and effective cluster interactions in substitutionally disordered binary alloys. Physical Review B. ,vol. 36, pp. 4630- 4646 ,(1987) , 10.1103/PHYSREVB.36.4630
J. W. D. Connolly, A. R. Williams, Density-functional theory applied to phase transformations in transition-metal alloys Physical Review B. ,vol. 27, pp. 5169- 5172 ,(1983) , 10.1103/PHYSREVB.27.5169
A. Gonis, J. W. Garland, Multishell method: Exact treatment of a cluster in an effective medium Physical Review B. ,vol. 16, pp. 2424- 2436 ,(1977) , 10.1103/PHYSREVB.16.2424
B. L. Gyorffy, G. M. Stocks, Concentration waves and Fermi surfaces in random metallic alloys Physical Review Letters. ,vol. 50, pp. 374- 377 ,(1983) , 10.1103/PHYSREVLETT.50.374
V Kumar, A Mookerjee, V K Srivastava, Electronic structure of disordered alloys I. Self-consistent cluster CPA incorporating off-diagonal disorder and short-range order Journal of Physics C: Solid State Physics. ,vol. 15, pp. 1939- 1955 ,(1982) , 10.1088/0022-3719/15/9/015
V. V. Garkusha, V. F. Los', S. P. Repetskii, Extension of the single-atom approximation with allowance for short- and long-range order in alloys Theoretical and Mathematical Physics. ,vol. 84, pp. 737- 744 ,(1990) , 10.1007/BF01017198
H. Dreyssé, A. Berera, L. T. Wille, D. de Fontaine, Determination of effective-pair interactions in random alloys by configurational averaging Physical Review B. ,vol. 39, pp. 2442- 2452 ,(1989) , 10.1103/PHYSREVB.39.2442
C. Wolverton, G. Ceder, D. de Fontaine, H. Dreyssé, Ab initio determination of structural stability in fcc-based transition-metal alloys. Physical Review B. ,vol. 48, pp. 726- 747 ,(1993) , 10.1103/PHYSREVB.48.726
A Mookerjee, Averaged density of states in disordered systems Journal of Physics C: Solid State Physics. ,vol. 6, pp. 1340- 1349 ,(1973) , 10.1088/0022-3719/6/8/003