Electronic structure and phase stability of disordered hexagonal close-packed alloys

Alam, Aftab ; Saha-Dasgupta, T. ; Mookerjee, A. ; Chakrabarti, A. ; Das, G. P. (2007) Electronic structure and phase stability of disordered hexagonal close-packed alloys Physical Review B: Condensed Matter and Materials Physics, 75 (13). 134203_1-134203_9. ISSN 1098-0121

Full text not available from this repository.

Official URL: http://prb.aps.org/abstract/PRB/v75/i13/e134203

Related URL: http://dx.doi.org/10.1103/PhysRevB.75.134203


We report a systematic study of the electronic structure and phase stability of some of the hexagonal close-packed random binary alloys such as Ru1-xRex, Ti1-xZrx, Rh1-xCrx, and Ti1-xAlx. First-principles calculations have been carried out using the augmented space recursion based on the tight-binding linear muffin-tin orbital basis. In particular, we have generalized our earlier applied augmented space recursive technique [ T. Saha et al. J. Phys.: Condens. Matter 6 L245 (1995)] to the case of systems with more than one atom per unit cell, as is needed for hexagonal close-packed alloys. This involved development of a code that can handle any crystal structure with multiple sublattices. Ordering tendencies and phase stability are examined via effective pair interactions and their lattice Fourier transforms for TiAl alloy system, the low-temperature phase of which exhibits both face-centered cubic and hexagonal symmetry upon varying concentration. For each of the considered concentrations, the correct ordering tendency is obtained.

Item Type:Article
Source:Copyright of this article belongs to The American Physical Society.
ID Code:65099
Deposited On:15 Oct 2011 11:57
Last Modified:15 Oct 2011 11:57

Repository Staff Only: item control page