scholarly journals Ab initio study of the phase stability of modulated structures in Co-doped Ni-Mn-In (Sn) Heusler alloys

2022 ◽  
Vol 1213 (1) ◽  
pp. 012008
Author(s):  
K R Erager ◽  
V V Sokolovskiy ◽  
V D Buchelnikov
Keyword(s):  
Ab Initio ◽  
Phase Stability ◽  
Magnetic Order ◽  
Heusler Alloys ◽  
Ab Initio Study ◽  
Equilibrium Conditions ◽  
Modulated Structures ◽  
The Stability ◽  
Ground State Energies ◽  
Co Doped

Abstract Using ab initio calculations, the phase stability of modulated and tetragonal martensitic structures in Ni43.75Co6.25Mn43.75(In, Sn)6.25 Heusler alloys with different magnetic order is investigated. The stability against the segregation is considered by a method for generating all possible decay reactions assuming the calculated ground state energies of each composition. It is shown that the highest probable stability under equilibrium conditions is demonstrated by alloys with tetragonal martensitic structure in accordance with reactions: Ni35Co5Mn35In5 → 25Mn + 35Ni + 5Mn2InCo and Ni35Co5Mn35Sn5 → 5CoSn + 35Mn + 35Ni.

Ab Initio Study of the Stability of the Ylide-like Intermediate Methyleneoxonium in the Reaction between Singlet Methylene and Water

1996 ◽  
Vol 118 (23) ◽  
pp. 5408-5411 ◽  
Author(s):  
Carlos Gonzalez ◽  
Albeiro Restrepo-Cossio ◽  
Manuel Márquez ◽  
Kenneth B. Wiberg
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
The Stability ◽  
Singlet Methylene

scholarly journals Hunting the elusive shallow n-type donor – An ab initio study of Li and N co-doped diamond

Carbon ◽  
2021 ◽  
Vol 171 ◽  
pp. 857-868
Author(s):  
Sergio Conejeros ◽  
M. Zamir Othman ◽  
Alex Croot ◽  
Judy N. Hart ◽  
Kane M. O’Donnell ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Co Doped

scholarly journals Ab initio study of the stability of intrinsic and extrinsic Ag point defects in 3C SiC

2018 ◽  
Vol 510 ◽  
pp. 596-602 ◽  
Author(s):  
Nanjun Chen ◽  
Qing Peng ◽  
Zhijie Jiao ◽  
Isabella van Rooyen ◽  
William F. Skerjanc ◽  
...  
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Study ◽  
The Stability

Phase stability, mechanical, electronic and thermodynamic properties of the Ga3Sc compound: An ab-initio study

2020 ◽  
Vol 122 ◽  
pp. 108304
Author(s):  
F. Semari ◽  
R. Boulechfar ◽  
F. Dahmane ◽  
A. Abdiche ◽  
R. Ahmed ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Phase Stability ◽  
Ab Initio Study
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