Related papers: Magnetochemical effects on phase stability and vac…
This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…
Vacancy is one of the most frequent defects in metals. We study the impacts of magnetism on vacancy formation properties in fcc Ni, and in bcc and fcc Fe, via density functional theory (DFT) and effective interaction models combined with…
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…
We have studied the effect of Fe addition on the structural and magnetic transitions in the magnetic shape memory alloy Ni-Mn-Ga by substituting systematically each atomic species by Fe. Calorimetric and AC susceptibility measurements have…
The structural and magnetic properties of Fe$_{1-x}$Ni$_x$~($x$ = 0.32, 0.36, 0.40, 0.50) alloys have been investigated using synchrotron based x-ray diffraction (XRD) technique with x-rays of wavelength 0.63658 \AA\ down to 50 K…
Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…
The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)$_{1-x_\mathrm{Ni}}$Ni$_{x_\mathrm{Ni}}$ alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a…
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…
We investigate the effect of chemical disorder on the magnetic exchange couplings and the Curie temperature ($T_{\text{c}}$) in L1$_0$-ordered FeNi using first-principles-based calculations. We use supercells to model chemical disorder, to…
Differential scanning calorimetry (DSC) and magnetic measurements were performed to study the influence of ferromagnetic 3-d transition elements Fe and Co on structural and magnetic properties of ferromagnetic shape memory alloys Ni2MnGa.…
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and…
Ferromagnetic shape memory alloys Ni$_{2+x}$Mn$_{1-x}$Ga were studied in the range of compositions $0.16 \le x \le 0.36$. Experimental phase diagram, constructed from differential scanning calorimetry, transport and magnetic measurements,…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
Thermal decomposition of metastable fcc-(Ti,Al)Nx limits the lifetime of coated components. While energetic decomposition aspects can be modelled reliably, the inherent variability of chemical environment-dependent diffusion activation…
We have studied the effect of magnetic field on a non-stoichiometric Heusler alloy Ni$_{50}$Mn$_{35}$In$_{15}$ that undergoes a martensitic as well as a magnetic transition near room temperature. Temperature dependent magnetization…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…
The first order magneto-structural transition ($T_t\simeq95$ K) and magnetocaloric effect in MnNiGe$_{0.9}$Ga$_{0.1}$ are studied via powder x-ray diffraction and magnetization measurements. Temperature dependent x-ray diffraction…
We here show by first principles theory that it is possible to achieve a structural and magnetic phase transition in common steel alloys like Fe$_{85}$Cr$_{15}$, by alloying with Ni or Mn. The predicted phase transition is from the…
Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…