Ab initio study of phase competition in (La1−c,Src)CoO3 solid solutions

2013 ◽  
Vol 230 ◽  
pp. 32-36 ◽  
Author(s):  
A. Weizman ◽  
D. Fuks ◽  
E.A. Kotomin ◽  
D. Gryaznov
Keyword(s):  
Ab Initio ◽  
Solid Solutions ◽  
Ab Initio Study ◽  
Phase Competition

Ab-initio study of the effect of rare-earth elements on the stacking faults of Mg solid solutions

2012 ◽  
Vol 29 ◽  
pp. 21-26 ◽  
Author(s):  
Quan Zhang ◽  
Tou-Wen Fan ◽  
Lin Fu ◽  
Bi-Yu Tang ◽  
Li-Ming Peng ◽  
...  
Keyword(s):  
Rare Earth ◽  
Rare Earth Elements ◽  
Ab Initio ◽  
Solid Solutions ◽  
Stacking Faults ◽  
Ab Initio Study

Defect and phase stability of solid solutions of Mg2X with an antifluorite structure: An ab initio study

2012 ◽  
Vol 193 ◽  
pp. 133-136 ◽  
Author(s):  
Romain Viennois ◽  
Philippe Jund ◽  
Catherine Colinet ◽  
Jean-Claude Tédenac
Keyword(s):  
Ab Initio ◽  
Solid Solutions ◽  
Phase Stability ◽  
Ab Initio Study

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

An ab initio study of the structural and mechanical alterations of Ti-Nb alloys

2018 ◽  
Vol 124 (24) ◽  
pp. 245102 ◽  
Author(s):  
J. J. Gutiérrez Moreno ◽  
D. G. Papageorgiou ◽  
G. A. Evangelakis ◽  
Ch. E. Lekka
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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