Ab-Initio Calojiations of Phase Diagrams of Binary Simplemetal Alloys

1982 ◽  
Vol 19 ◽  
Author(s):  
J. Hafner
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Calculation ◽  
Metal Alloys ◽  
Simple Metal ◽  
Combined Application ◽  
Thermodynamic Perturbation

ABSTRACTThe combined application of electronic and thermodynamic perturbation theories allows for an ab-initio calculation of the phase diagrams of binary simple-metal alloys.

From Hamiltonians to Phase Diagrams

1985 ◽  
Vol 63 ◽  
Author(s):  
Jūrgen Hafner
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Calculation ◽  
Metals And Alloys ◽  
Thermodynamic Perturbation

ABSTRACTThe ab-initio calculation of phase diagrams for metals and alloys using electronic and thermodynamic perturbation theories is discussed.

scholarly journals Ab initio calculation of phase diagrams of ceramics and minerals

2001 ◽  
Vol 11 (1) ◽  
pp. 63-68 ◽  
Author(s):  
Neil L. Allan ◽  
Gustavo D. Barrera ◽  
Mikhail Yu. Lavrentiev ◽  
Ilian T. Todorov ◽  
John A. Purton
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Calculation

Ab Initio Calculation of Phase Diagrams of Oxides

2001 ◽  
Vol 105 (17) ◽  
pp. 3594-3599 ◽  
Author(s):  
M. Yu. Lavrentiev ◽  
N. L. Allan ◽  
G. D. Barrera ◽  
J. A. Purton
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Calculation

New developments in the ab initio determination of transition metal alloys phase diagram

1993 ◽  
Vol 90 ◽  
pp. 249-254 ◽  
Author(s):  
C Wolverton ◽  
M Asta ◽  
S Ouannasser ◽  
H Dreyssé ◽  
D de Fontaine
Keyword(s):  
Phase Diagram ◽  
Transition Metal ◽  
Ab Initio ◽  
Metal Alloys ◽  
New Developments ◽  
Transition Metal Alloys

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation
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