Theoretical Investigation of Phase Stability in Ti-V and Ti-Cr Substitutional Alloys

1990 ◽  
Vol 186 ◽  
Author(s):  
M. Sluiter ◽  
P.E.A. Turchi
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Phase Diagrams ◽  
Theoretical Investigation ◽  
Phase Stability ◽  
Effective Pair ◽  
Structure Description ◽  
Substitutional Alloys ◽  
Pair Interactions

AbstractThe phase stability of Ti-V and Ti-Cr alloys is examined within the context of an electronic structure description. Energies of mixing, effective pair interactions, and phase diagrams are computed and compared to available experimental data. A metastable distorted B2 type of structure is predicted in near equiatomic Ti-Cr.

A Comparative First Principles Study of Phase Stability in Ni-Ti and Ni-Al Alloys Around Equiatomic Composition

1990 ◽  
Vol 186 ◽  
Author(s):  
P.E.A. Turchi ◽  
M. Sluiter ◽  
F.J. Pinski ◽  
D.D. Johnson
Keyword(s):  
Electronic Structure ◽  
Internal Energy ◽  
Phase Stability ◽  
First Principles ◽  
Al Alloys ◽  
Equiatomic Composition ◽  
Potential Approximation ◽  
Dependent Part ◽  
Substitutional Alloys ◽  
Effective Cluster

AbstractElectronic structure and phase stability properties of Ni-Ti and Ni-Al around equiatomic composition are investigated with a first principles approach. The study is based upon the generalized purturbation method applied to the Korringa-Kohn-Rostoker multiple scattering formulation of the coherent potential approximation. Within this framework, effective cluster interactions which build up the configuration-dependent part of the internal energy are calculated. The strength of ordering tendencies in both bcc-based substitutional alloys is compared and contrasted in terms of hybridisation effects, in relation with experimental evidences.

scholarly journals Electronic structure, alloy phase stability and phase diagrams

1991 ◽  
Vol 168 (1) ◽  
pp. 127-144 ◽  
Author(s):  
A. Gonis ◽  
M. Sluiter ◽  
P.E.A. Turchi ◽  
G.M. Stocks ◽  
D.M. Nicholson
Keyword(s):  
Electronic Structure ◽  
Phase Diagrams ◽  
Phase Stability

Theoretical Investigation of Phase Stability in Non-Magnetic Copper-Nickel Alloys

1990 ◽  
Vol 186 ◽  
Author(s):  
M. Sluiter ◽  
P.E.A. Turchi
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Theoretical Investigation ◽  
Phase Stability ◽  
Nickel Alloys ◽  
Tight Binding ◽  
Enthalpies Of Mixing ◽  
Ni Alloys ◽  
Copper Nickel ◽  
Densities Of States

AbstractThe phase stability of non magnetic Cu-Ni alloys is studied within a tight binding framework. Densities of states, enthalpies of mixing and ultimately the phase diagram are computed and compared to experimental data.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

First principle study on phase stability and electronic structure of YCu

2007 ◽  
Vol 368 (6) ◽  
pp. 495-498 ◽  
Author(s):  
Y.J. Shi ◽  
Y.L. Du ◽  
G. Chen ◽  
G.L. Chen
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principle
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