Simple theory of electronic-structure calculations for amorphous transition-metal alloys

1993 ◽  
Vol 47 (13) ◽  
pp. 7736-7746 ◽  
Author(s):  
Y. Kakehashi ◽  
H. Tanaka ◽  
M. Yu
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Structure Calculations ◽  
Simple Theory ◽  
Metal Alloys ◽  
Transition Metal Alloys ◽  
Structure Calculations

The Origin of Poorly Conditioned Susceptibility Matrix Within Inverse Cvm Algorithm in the Case of PD3V: A Comparison to the Case of NI3V.

1990 ◽  
Vol 186 ◽  
Author(s):  
Francine Solal ◽  
Alphonse Finel
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Statistical Model ◽  
Phase Diagrams ◽  
Electronic Structure Calculations ◽  
Metal Alloys ◽  
Transition Metal Alloys ◽  
Model Based ◽  
Pairwise Interactions ◽  
Structure Calculations

Transition metal alloys are interesting in order to test statistical model based on the Ising Hamiltonian to describe order-disorder phenomena. In the case of such alloys electronic structure calculations all agree that short-ranged pairwise interactions are sufficient to account for phase diagrams and order-disorder properties in general.

scholarly journals Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls

2020 ◽  
Vol 22 (2) ◽  
pp. 781-798 ◽  
Author(s):  
Elliot Rossomme ◽  
Christianna N. Lininger ◽  
Alexis T. Bell ◽  
Teresa Head-Gordon ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Driving Forces ◽  
Metal Carbonyl ◽  
Electronic Structure Calculations ◽  
Frequency Shifts ◽  
Structure Calculations

Our direct DFT decomposition of CO frequency shifts updates the paradigm for metal carbonyl binding.

Electronic structure of MnSi0.7Al1.3 and related transition metal alloys with the TiSi2 structure

2001 ◽  
Vol 317-318 ◽  
pp. 327-330 ◽  
Author(s):  
P. Pécheur ◽  
J. Tobola ◽  
H. Kenzari ◽  
B. Malaman ◽  
R. Welter
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Alloys ◽  
Transition Metal Alloys

scholarly journals Surface electronic structure of Ti-based transition metal alloys

2002 ◽  
Vol 65 (8) ◽  
Author(s):  
S. E. Kulkova ◽  
D. V. Valujsky ◽  
Jai Sam Kim ◽  
Geunsik Lee ◽  
Y. M. Koo
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Alloys ◽  
Transition Metal Alloys ◽  
Surface Electronic Structure

Electronic Structure, Multiatom Interactions, Stability of Ordered Structures and Short Range Order in Binary Transition Metal Alloys

1982 ◽  
Vol 21 ◽  
Author(s):  
A. Bieber ◽  
F. GAUTIER
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Metal Alloys ◽  
Ordered Structures ◽  
Transition Metal Alloys ◽  
The Stability ◽  
Pair Interactions

ABSTRACTMlultiatom interactions required in the statistical models used for the study of both the stability of ordered structures in the ground state and the chemical short range order, have been computed from the electronic structure for transition metal alloys. It is shown that : i) the most important interactions coming from “d” bands are those corresponding to self-retraced paths, the contributions of compact clusters being negligible ; ii) in general the results obtained using only second order pair interactions are valid provided that the concentration dependence of the pair interactions is taken into account. However in a few peculiar cases these results may be qualitatively modified.

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