Site Preference of Ternary Additions in Ni3A1

1994 ◽  
Vol 364 ◽  
Author(s):  
M. Sluiter ◽  
M. Takahashi ◽  
Y. Kawazoe
Keyword(s):  
Electronic Structure ◽  
Local Density ◽  
Electronic Structure Calculations ◽  
Alloying Elements ◽  
Site Preference ◽  
Density Approximation ◽  
Magnetic Effects ◽  
Spin Polarized ◽  
Ternary Additions ◽  
Structure Calculations

AbstractThe site preference of a large number of alloying elements in Ni3AI (γ′) was studied in a systematic way by using electronic structure calculations based on the local density approximation. Alloying elements in this intermetallic may occupy exclusively the Ni or Al sublattices, or may exhibit no particular site preference. By performing the calculations both for spin-polarized and non-spin-polarized cases, it was found that magnetism strongly affects the computed site substitution behavior of Mn, Fe, and Co in Ni3Al. In the case of Fe, for example, a preference for the Ni sublattice is computed when magnetic effects are ignored, but when magnetic effects are accounted for it is found that Fe has no significant site preference, in much better agreement with a large number of experimental determinations. Some trends regarding the site preference across the periodic table are shown and discussed.

Site Preference of Ternary Additions in Ni3Si

1994 ◽  
Vol 364 ◽  
Author(s):  
M. Sluiter ◽  
Y. Kawazoe
Keyword(s):  
Electronic Structure ◽  
Local Density Approximation ◽  
Local Density ◽  
Electronic Structure Calculations ◽  
Site Preference ◽  
Density Approximation ◽  
Magnetic Effects ◽  
Spin Polarized ◽  
Ternary Additions ◽  
Structure Calculations

AbstractThe site preference of Al and elements in the 3rd row of the periodic table in Ni3Si was studied in a systematic way by using electronic structure calculations based on the local density approximation. Alloying elements in this intermetallic may occupy exclusively the Ni or Si sublattices, or may exhibit no particular site preference. By performing the calculations both for spin-polarized and non-spin-polarized cases, it was found that magnetism affects the computed site substitution behavior of Mn, Fe, and Co in Ni3Si. In the case of Fe, e.g., a preference for the Ni sublattice is computed when magnetic effects are ignored, but when magnetic effects are accounted for it is found that Fe has no significant site preference Specific trends regarding the site preference across the transition metal series are shown and discussed.

Phase Stability and Site Substitution in NB-AL Compounds

1994 ◽  
Vol 364 ◽  
Author(s):  
M. Sluiter ◽  
M. Takahashi ◽  
Y. Kawazoe
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
Local Density ◽  
Electronic Structure Calculations ◽  
Site Preference ◽  
Density Approximation ◽  
Atomic Order ◽  
Σ Phase ◽  
Site Preferences ◽  
Structure Calculations

AbstractThe site preferences of Ta, Mo, and W in A15 Nb3Al, the phase stability of off-stoichiometric A15 Nb3Al, and the atomic order of the Nb2Al D8b (σ) phase are investigated by performing electronic structure calculations based on the local density approximation. Mo, W, and Ta are found to have a preference for the Nb sublattice. Ta has the strongest site preference. It was shown that some recently proposed ground states for off-stoichiometric A15 phases are unlikely to occur in the Nb-Al system. Moreover, it was shown that the atomic order in the D8b Nb2Al phase contributes significantly to its stability.

ON THE PREDICTION OF FERROMAGNETISM AND METAMAGNETISM IN 4d TRANSITION-METAL OVERLAYERS

1992 ◽  
Vol 06 (11) ◽  
pp. 605-615 ◽  
Author(s):  
OLLE ERIKSSON ◽  
R. C. ALBERS ◽  
A. M. BORING ◽  
G. W. FERNANDO ◽  
B. R. COOPER
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Structure Calculations ◽  
Local Spin Density Approximation ◽  
Spin States ◽  
Density Approximation ◽  
Spin Polarized ◽  
Theoretical Evidence ◽  
Metal Overlayers ◽  
Structure Calculations

We present theoretical evidence for ferromagnetism in Ru and Rh overlayers on Ag(001). These predictions are based on ab-initio, spin-polarized, electronic-structure calculations within the framework of the local spin-density approximation. For Tc, Ru, Rh and Pd overlayers chemisorbed on Ag(001), only Ru and Rh exhibited ferromagnetism. Several metamagnetic spin states were found for the Ru overlayers.

Electronic Structure Calculations of Pure and Oxidized Copper Clusters Using Jellium and MO - LCAO Models

1994 ◽  
Vol 351 ◽  
Author(s):  
Henrik Gronbeck ◽  
Mats Andersson ◽  
Arne Rosen
Keyword(s):  
Electronic Structure ◽  
Molecular Oxygen ◽  
Local Density ◽  
Electronic Structure Calculations ◽  
Jellium Model ◽  
Copper Clusters ◽  
Self Consistent ◽  
Structure Calculations

ABSTRACTA self consistent jellium approach to the chemisorption of molecular oxygen on copper clusters is investigated and compared with local density MO - LCAO calculations. The jellium model is found to be well suited for chemisorption studies and the results explain the main trends in the measured chemisorption properties of O2 on copper clusters.

First-Principle Studies of Permanent-Magnet Materials

1999 ◽  
Vol 577 ◽  
Author(s):  
S.S. Jaswal ◽  
R.F. Sabiryanov
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
Rare Earth Compounds ◽  
Spin Polarized ◽  
Self Consistent ◽  
Hard Magnet ◽  
Permanent Magnet Materials ◽  
Structure Calculations ◽  
Curie Temperatures

ABSTRACTFirst-principle electronic structure studies complement experimental research on hard-magnet materials. Since the discovery of Nd 2Fel4B in 1984, the research in this area has been concentrated on T(Fe,Co)-rich rare-earth compounds such as RT12 and R2T17 and exchange coupled hard/soft phases. Self-consistent spin-polarized electronic structure calculations are carried out for the sequence YFc2→ YFe3→Y2Fe17→YFe12 to study the variation of the magnetization and Curie temperature as a function of the Fe concentration. Calculations are performed for R2T17 systems which show significant improvements in their Curie temperatures with interstitial and substitutional modifications. The calculated results are compared with the available experimental data. Computer simulations are carried out for FePt/Fe and SmCo5/Co1−x -Fex, hard/soft multilayers.

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