scholarly journals Phonons in disordered alloys: Comparison between augmented-space-based approximations for configuration averaging to integration from first principles

2007 ◽  
Vol 75 (13) ◽  
Author(s):  
Aftab Alam ◽  
Subhradip Ghosh ◽  
Abhijit Mookerjee
Keyword(s):  
First Principles ◽  
Disordered Alloys ◽  
Augmented Space

scholarly journals Free Energy of Metals from Quasi-Harmonic Models of Thermal Disorder

Metals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 195
Author(s):  
Pavel A. Korzhavyi ◽  
Jing Zhang
Keyword(s):  
Free Energy ◽  
First Principles ◽  
Density Functional ◽  
Helmholtz Free Energy ◽  
Complex Materials ◽  
Predictive Capability ◽  
Temperature Dependent ◽  
Disordered Alloys ◽  
Thermal Disorder ◽  
Structure Calculations

A simple modeling method to extend first-principles electronic structure calculations to finite temperatures is presented. The method is applicable to crystalline solids exhibiting complex thermal disorder and employs quasi-harmonic models to represent the vibrational and magnetic free energy contributions. The main outcome is the Helmholtz free energy, calculated as a function of volume and temperature, from which the other related thermophysical properties (such as temperature-dependent lattice and elastic constants) can be derived. Our test calculations for Fe, Ni, Ti, and W metals in the paramagnetic state at temperatures of up to 1600 K show that the predictive capability of the quasi-harmonic modeling approach is mainly limited by the electron density functional approximation used and, in the second place, by the neglect of higher-order anharmonic effects. The developed methodology is equally applicable to disordered alloys and ordered compounds and can therefore be useful in modeling realistically complex materials.

scholarly journals First Principles Theory of Disordered Alloys and Alloy Phase Stability

1994 ◽  
pp. 305-359 ◽  
Author(s):  
G. M. Stocks ◽  
D. M. C. Nicholson ◽  
W. A. Shelton ◽  
B. L. Györffy ◽  
F. J. Pinski ◽  
...  
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Disordered Alloys

scholarly journals Augmented Space Recursion Method for the Study of Electronic States of Binary Alloys

1970 ◽  
Vol 44 (3) ◽  
pp. 255-264
Author(s):  
M Abdus Salam ◽  
Kabir Ahmed ◽  
BP Barua ◽  
MSI Aziz
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Tight Binding ◽  
Electronic States ◽  
Density Of State ◽  
Recursion Method ◽  
Disordered Alloys ◽  
Lmto Method ◽  
Augmented Space ◽  
Space Formalism

We have studied here the electronic structure of pure random disordered alloys formed by Ni with Cu and Au at different ratios by using the linearized tight-binding muffin-tin Orbital (TB-LMTO) method. We also used the recursion technique together with augmented space formalism for increasing the efficiency and the accuracy to calculate the component projected density of states. From the density of state, we can understand the Fermi energy, magnetic moment and binding energy at different alloy compositions. The band structure can be calculated from here also. These studies are helpful for experimentalists and metallurgists in designing materials and alloys with specific properties. Key words: Electronic structure, Alloys, TB-LMTO, Density of states, Augmented space recursion   DOI: 10.3329/bjsir.v44i3. Bangladesh J. Sci. Ind. Res. 44(3), 255-264, 2009

Augmented Space Formalism for Diagonal and Off-Diagonal Disordered Alloys

1994 ◽  
Vol 182 (2) ◽  
pp. 365-376
Author(s):  
A. Cordelli ◽  
G. Grosso ◽  
G. Pastori Parravicini
Keyword(s):  
Disordered Alloys ◽  
Augmented Space ◽  
Space Formalism

Augmented space recursion formulation of the study of disordered alloys with noncollinear magnetism and spin-orbit coupling: Application to MnPt and Mn3Rh

2011 ◽  
Vol 83 (9) ◽  
Author(s):  
Shreemoyee Ganguly ◽  
Marcio Costa ◽  
Angela B. Klautau ◽  
Anders Bergman ◽  
Biplab Sanyal ◽  
...  
Keyword(s):  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Disordered Alloys ◽  
Augmented Space

scholarly journals Response functions in disordered alloys : an approach via the augmented space recursion

2006 ◽  
Vol 29 ◽  
pp. 27-38
Author(s):  
Kartick Tarafder ◽  
Kamal K Saha ◽  
Aftab Alam ◽  
Abhijit Mookerjee
Keyword(s):  
Response Functions ◽  
Disordered Alloys ◽  
Augmented Space
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