Hyperfine Studies of Site Occupation in Ternary Systems

Burch, T. J.; Litrenta, T.; Budnick, J. I.

doi:10.1103/physrevlett.33.421

Cited by 194 publications

(66 citation statements)

References 7 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…A similar conclusion could also be drawn for the calculated Mn K spectra although one can observed a mismatch between experimental and calculated Mn K XAFS spectra espe- cially in the region between 5 to 8Å −1 . The in general better agreement of calculated spectra from MODEL B with the experimental XAFS spectra augers well with the literature reports that support the case of Ni atoms preferentially occupying X sites [39,48,52]. These reports also indicate a disorder in occupancy of Mn atoms at different sites.…”

Section: Methodssupporting

confidence: 90%

Effect of site occupancy disorder on martensitic properties of Mn2NiIn type alloys: X-ray absorption fine structure study

Lobo

Priolkar

Koide

et al. 2017

Journal of Applied Physics

View full text Add to dashboard Cite

We have carried out ab-initio calculations of local structure of Mn and Ni in Mn2Ni1.5In0.5 alloy with different site occupancies in order to understand the similarities in martensitic and magnetic properties of Mn2Ni1+xIn1−x and Ni2Mn1 + xIn1−x alloys. Our results show that in Mn2Ni1+xIn1−x alloys there is a strong possibility of Mn atoms occupying all the three, X, Y and Z sites of X2YZ Heusler structure while Ni atoms preferentially occupy the X sites. Such a site occupancy disorder of Mn atoms is in addition to a local structural disorder due to size differences between Mn and In atoms which is also present in Ni2Mn1+xIn1−x alloys. Further, a comparison of the calculations with experimental XAFS at the Mn and Ni K edges in Mn2−yNi1.6+yIn0.4 (−0.08 ≤ y ≤ 0.08) indicate a strong connection between martensitic transformation and occupancy of Z sites by Mn atoms.

show abstract

Section: Methodssupporting

confidence: 90%

Effect of site occupancy disorder on martensitic properties of Mn2NiIn type alloys: X-ray absorption fine structure study

Lobo

Priolkar

Koide

et al. 2017

Journal of Applied Physics

View full text Add to dashboard Cite

show abstract

“…The Ni 3 V structures have equilibrium lattice constants: a = b = 3.544 Å, c = 7.216 Å. It is only 0.11% smaller than the value from reference, and almost the same with the experiment value [21]: a = b = 3.5424 Å, c = 7.213 Å. After the geometry optimization, the total density of states (TDOS) of Ni 3 V and partial density of states (PDOS) of V, Ni I , and Ni II sublattices in Ni 3 V-DO 22 are calculated, as shown in Fig.…”

Section: Electronic Structure Of Ni 3 Vsupporting

confidence: 72%

“…We started the geometry optimization of Ni 3 V structure with a lattice constant from reference [21]: a = b = 3.54 Å, c = 7.21 Å. The calculations were carried out for non-spin-polarized (NSP) configurations.…”

Section: Electronic Structure Of Ni 3 Vmentioning

confidence: 99%

Site preference of alloying elements in DO22-Ni3V phase: Phase-field and first-principles study

et al. 2015

View full text Add to dashboard Cite

Site preference of alloying elements in DO22-Ni3V phase was investigated using phase-field and first-principles method. The concentrations of alloying elements on sublattices of DO22-Ni3V phase were quantitatively studied using phase-field model based on microscopic diffusion equations. The phase-field computation results demonstrate that the concentration differences of alloying elements on the Ni I and Ni II site are attributed to the coordination environment difference. Host atoms Ni and substitutional ternary additions Al prefer to occupy Ni I site. Antisite atoms V show site preference on the Ni II site. Further reason of site preference of alloying elements on the two different Ni sites were studied using first-principles method to calculate the electronic structure of DO 22 -Ni 3 V phase. Calculation of density of states, orbitals population and charge population of the optimized Ni 3 V structure found that the electronic structures of Ni I and Ni II sites are different. Electronic structure difference, which is caused by coordination environment difference, is the essential reason for site selectivity behaviors of alloying elements on Ni I and Ni II sites.

show abstract

“…This appears to be part of a general trend found experimentally 1,5,6 and modeled theoretically 7 in which transition-element atoms which are to the left of Fe in the periodic table prefer to reside at the B site when doped into Fe 3 Si, while transition-element atoms which are to the right of Fe prefer to substitute the Fe atoms at the A and C sites.…”

Section: A Experimentsmentioning

confidence: 84%

Complex magnetic behavior and high spin polarization in Fe3−xMnxSi alloys

2011

View full text Add to dashboard Cite

Fe 3 Si is a ferromagnetic material with possible applications in magnetic tunnel junctions. When doped with Mn, the material shows a complex magnetic behavior, as suggested by older experiments. We employed the Korringa-Kohn-Rostoker Green-function method within density-functional theory in order to study the alloy Fe 3−x Mn x Si, with 0 x 1. Chemical disorder is described within the coherent potential approximation. In agreement with experiment, we find that the Mn atoms align ferromagnetically to the Fe atoms, and that the magnetization and Curie temperature drop with increasing Mn concentration x. The calculated spin polarization P at the Fermi level varies strongly with x, from P = −0.3 at x = 0 (ordered Fe 3 Si) through P = 0 at x = 0.28, to P = +1 for x > 0.75; i.e., at high Mn concentrations the system is half metallic. We discuss the origin of the trends of magnetic moments, exchange interactions, Curie temperature, and the spin polarization.

show abstract

Hyperfine Studies of Site Occupation in Ternary Systems

Cited by 194 publications

References 7 publications

Effect of site occupancy disorder on martensitic properties of Mn2NiIn type alloys: X-ray absorption fine structure study

Effect of site occupancy disorder on martensitic properties of Mn2NiIn type alloys: X-ray absorption fine structure study

Site preference of alloying elements in DO22-Ni3V phase: Phase-field and first-principles study

Complex magnetic behavior and high spin polarization in Fe3−xMnxSi alloys

Contact Info

Product

Resources

About