相关论文: Ab-initio based models for temperature-dependent m…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures…
Electronic structure calculations are used to examine the magnetic properties of Fe$_2$P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is…
Prediction of the Curie temperature is of significant importance for the design of ferromagnetic materials. Even though the Curie temperature has been estimated using the Heisenberg model, magnetic exchange coupling parameters widely used…
The magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics (SD) simulations coupled to molecular dynamics (MD-SD), using a distance-dependent exchange interaction.…
We use a combination of the coherent potential approximation and dynamical mean field theory to study magnetic properties of the Fe$_{1-x}$Ni$_x$ alloy from a first principles. Calculated uniform magnetic susceptibilities have a…
First-principles alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to study the mechanical properties of ferromagnetic body-centered cubic (bcc)…
Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with…
We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study…
The interatomic exchange interactions and Curie temperatures in Ni-based full Heusler alloys Ni2MnX with X=Ga, In, Sn and Sb are studied within the framework of the density-functional theory. The calculation of the exchange parameters is…
We use supercell and frozen-magnon approaches to study the dependence of the magnetic interactions in (Ga,Mn)As on the Mn concentration. We report the parameters of the exchange interaction between Mn spins and the estimates of the Curie…
We study the exchange interactions in half-metallic Heusler alloys using first-principles calculations in conjunction with the frozen-magnon approximation. The Curie temperature is estimated within both mean-field (MF) and…
A model of magnetic interactions in the ordered ferromagnetic FePt is proposed on the basis of first-principles calculations of non-collinear magnetic configurations and shown to be capable of explaining recent measurements of magnetic…
We consider electronic correlation effects and their impact on magnetic properties of tetragonally distorted chemically ordered FeCo alloys (L1$_0$ structure) being a promising candidate for rare-earth-free permanent magnets. We employ a…
Temperature-dependent magnetic experiments like pump-probe measurements generated by a pulsed laser have become a crucial technique for switching the magnetization in the picosecond time scale. Apart from having practical implications on…
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…
We investigated the magnetic properties of Sendust (Fe-Al-Si) alloys not only at 0 K but also at finite-temperatures by means of the first-principles calculations assuming A2, B2, and DO3 structures. We confirmed that the itinerant…
In this letter, we apply the mixed-bond spin-1 Ising model to the study of the magnetic properties of Fe-Mn alloys in the $\alpha$ phase by employing the effective field theory (EFT). Here, we suggest a new approach to the ferromagnetic…