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The origins of phase stability in ordered and disordered Ni-Pt alloys

DSpace at IIT Bombay

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Field Value
 
Title The origins of phase stability in ordered and disordered Ni-Pt alloys
 
Creator SINGH, PP
 
Subject coherent-potential-approximation
generalized perturbation method
atomic-sphere approximation
substitutional alloys
electronic-structure
compositional order
metallic alloys
charge
1st-principles
phase stability
ordered alloys
disordered alloys
 
Description Using the atomic-sphere approximation formulation of the Korringa-Kohn-Rostoker coherent potential approximation (KKR CPA) method, we have studied the effects of relativity on the electronic structure of ordered and substitutionally disordered Ni-Pt alloys. The inclusion of mass-velocity and Darwin terms are found to be essential for describing the experimentally observed ground-state properties. For the stability of disordered Ni-Pt alloys we find that, in addition to relativity, the minimization of charge-transfer effects are important. We also find that the treatment of ordering tendencies based on the band energy term alone is not sufficiently accurate for alloys with charge-transfer effects. Further analysis, in terms of basis functions, densities of states and non-spherically averaged charge densities, indicate the importance of s- and d-electrons of Pt for the stability of both ordered and disordered Ni-Pt alloys.
 
Publisher INDIAN ACADEMY SCIENCES
 
Date 2011-08-02T08:45:36Z
2011-12-26T12:53:48Z
2011-12-27T05:40:50Z
2011-08-02T08:45:36Z
2011-12-26T12:53:48Z
2011-12-27T05:40:50Z
1996
 
Type Article
 
Identifier PRAMANA-JOURNAL OF PHYSICS, 47(2), 99-108
0304-4289
http://dx.doi.org/10.1007/BF02847296
http://dspace.library.iitb.ac.in/xmlui/handle/10054/8731
http://hdl.handle.net/10054/8731
 
Language en