Ab-initio investigation of a short range order and ionic conductivity in the La-Li-TiO/sub 3/ system

2004 ◽  
Author(s):  
A.N. Timoshevskii ◽  
S.A. Kalkuta
Keyword(s):  
Ionic Conductivity ◽  
Ab Initio ◽  
Short Range ◽  
Short Range Order ◽  
Range Order

Electronic Energy and Short-Range Order in Binary Alloys

1982 ◽  
Vol 19 ◽  
Author(s):  
Mark O. Robbins ◽  
L.M. Falicov
Keyword(s):  
Transition Metals ◽  
Total Energy ◽  
Ab Initio ◽  
Model Calculation ◽  
Entire Range ◽  
Short Range ◽  
Short Range Order ◽  
Binary Alloys ◽  
Electronic Energy ◽  
Range Order

ABSTRACTAn electronic theory for the total energy of binary alloys is presented. It treats the entire range of concentration and short-range order. The method in not ab initio, but requires only information about the pure elemental constituents of the alloy. Results for two very different metal series, monovalent metals and 4-d transition metals, are calculated and compared to experiment and other models. The model calculation allows us to examine the physical basis for experimental trends.

Ab initio simulation of the short-range order structure of Al ions and substitutional Fe, Cr impurities in S.S. Spinel (MgAl2O4)

2004 ◽  
Vol 100 (4) ◽  
pp. 567-572 ◽  
Author(s):  
S. L. Votyakov ◽  
A. V. Porotnikov ◽  
Yu. V. Shchapova ◽  
E. I. Yuryeva ◽  
A. L. Ivanovskii
Keyword(s):  
Ab Initio ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Order Structure ◽  
Ab Initio Simulation ◽  
Spinel Mgal2o4 ◽  
Substitutional Fe

Short-range order in ab initio computer generated amorphous and liquid Cu–Zr alloys: A new approach

2015 ◽  
Vol 475 ◽  
pp. 140-147 ◽  
Author(s):  
Jonathan Galván-Colín ◽  
Ariel A. Valladares ◽  
Renela M. Valladares ◽  
Alexander Valladares
Keyword(s):  
Ab Initio ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
New Approach ◽  
Zr Alloys

Atomic displacements and short-range order in the FeSi soft magnetic alloy: Experiment and ab initio calculations

2007 ◽  
Vol 49 (12) ◽  
pp. 2290-2297 ◽  
Author(s):  
A. R. Kuznetsov ◽  
Yu. N. Gornostyrev ◽  
N. V. Ershov ◽  
V. A. Lukshina ◽  
Yu. P. Chernenkov ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Magnetic Alloy ◽  
Soft Magnetic ◽  
Soft Magnetic Alloy ◽  
Atomic Displacements
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