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

MRS Proceedings ◽

10.1557/proc-186-123 ◽

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.

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

Physical Review B ◽

10.1103/physrevb.47.7736 ◽

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

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Ordering trends in transition metal alloys from tight-binding electronic structure calculations

Physical Review B ◽

10.1103/physrevb.84.180202 ◽

2011 ◽

Vol 84 (18) ◽

Author(s):

J. H. Los ◽

C. Mottet ◽

G. Tréglia ◽

C. Goyhenex

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Tight Binding ◽

Electronic Structure Calculations ◽

Metal Alloys ◽

Transition Metal Alloys ◽

Structure Calculations

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From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

Acta Materialia ◽

10.1016/j.actamat.2016.04.059 ◽

2016 ◽

Vol 113 ◽

pp. 311-319 ◽

Author(s):

Liang-Feng Huang ◽

Blazej Grabowski ◽

Jian Zhang ◽

Min-Jie Lai ◽

C. Cem Tasan ◽

...

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Phase Diagrams ◽

Metal Alloys ◽

Bottom Up ◽

Transition Metal Alloys ◽

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Electronic structure, pairwise interactions and ordering energies in binary f.c.c. transition metal alloys

Solid State Communications ◽

10.1016/0038-1098(81)91067-x ◽

1981 ◽

Vol 39 (1) ◽

pp. 149-153 ◽

Author(s):

A. Bieber ◽

F. Gautier ◽

G. Treglia ◽

F. Ducastelle

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Alloys ◽

Transition Metal Alloys ◽

Pairwise Interactions

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Calculation of Thermodynamic Properties and Phase Diagrams of Binary Transition-Metal Alloys

Physical Review Letters ◽

10.1103/physrevlett.57.253 ◽

1986 ◽

Vol 57 (2) ◽

pp. 253-256 ◽

Author(s):

C. Sigli ◽

M. Kosugi ◽

J. M. Sanchez

Keyword(s):

Transition Metal ◽

Thermodynamic Properties ◽

Phase Diagrams ◽

Metal Alloys ◽

Transition Metal Alloys

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Present Status of the First-Principles Electronic Structure Calculations for the Strongly Correlated Transition-Metal Oxides

Springer Series in Solid-State Sciences - Physics and Chemistry of Transition Metal Oxides ◽

10.1007/978-3-642-60041-8_4 ◽

1999 ◽

pp. 34-44

Author(s):

Kiyoyuki Terakura ◽

Zhong Fang ◽

Igor V. Solovyev

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

Present Status ◽

Electronic Structure Calculations ◽

Strongly Correlated ◽

Structure Calculations

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

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04643g ◽

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.

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

Journal of Alloys and Compounds ◽

10.1016/s0925-8388(00)01424-9 ◽

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

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Electronic structure calculations of transition metal-alumina interfaces

Journal of Physics and Chemistry of Solids ◽

10.1016/0022-3697(92)90167-c ◽

1992 ◽

Vol 53 (3) ◽

pp. 345-354 ◽

Author(s):

M. Kohyama ◽

S. Kose ◽

M. Kinoshita ◽

R. Yamamoto

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Electronic Structure Calculations ◽

Structure Calculations

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Carbon deposition over transition metal alloys—I. Generation of 〈NiCo〉, 〈FeNi〉, and 〈CoFe〉 phase diagrams

Carbon ◽

10.1016/0008-6223(94)90224-0 ◽

1994 ◽

Vol 32 (6) ◽

pp. 1143-1150 ◽

Author(s):

Robin Gately Cnossen ◽

Soohan Lee ◽

Albert Sacco

Keyword(s):

Transition Metal ◽

Phase Diagrams ◽

Carbon Deposition ◽

Metal Alloys ◽

Transition Metal Alloys

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