A Ternary Map of Ni–Mn–Ga Heusler Alloys from Ab Initio Calculations
نویسندگان
چکیده
منابع مشابه
Fermi surface studies of Co-based Heusler alloys: Ab-initio study
The electronic, Fermi surface (FS) and magnetic properties of ferromagnetic Heusler alloys Co2XY (X = Cr, Mn, Fe; Y=Al, Ga) have been investigated by means of first principles calculation. Out of these compounds, Co2CrAl is found to be perfectly half-metallic (HM) at ambient. Under pressure HM to nearly HM (NHM) transition is observed around 75 GPa for Co2CrAl and NHM to HM transition is observ...
متن کاملpKa predictions of some aniline derivatives by ab initio calculations
: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...
متن کاملAb initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations
In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...
متن کاملAmino acids interacting with defected carbon nanotubes: ab initio calculations
The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...
متن کاملA Review of Solid-Solution Models of High-Entropy Alloys Based on Ab Initio Calculations
Similar to the importance of XRD in experiments, ab initio calculations, as a powerful tool, have been applied to predict the new potential materials and investigate the intrinsic properties of materials in theory. As a typical solid-solution material, the large degree of uncertainty of high-entropy alloys (HEAs) results in the difficulty of ab initio calculations application to HEAs. The prese...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Metals
سال: 2021
ISSN: 2075-4701
DOI: 10.3390/met11060973