相关论文: Simple concentration-dependent pair interaction mo…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
Fe-Cr binary alloys serve as simplified model systems to study irradiation damage relevant to fusion structural materials. Here, Fe-3%Cr and Fe-5%Cr samples were irradiated with 4 MeV Fe ions under a dose rate of 4x10^5 dpa/s across a…
The decomposition of Fe-Cr solid solutions during thermal aging is modeled by Atomistic Kinetic Monte Carlo (AKMC) simulations, using a rigid lattice approximation with composition dependant pair interactions that can reproduce the change…
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…
Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low…
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…
Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
Ferritic/martensitic steels will be used as structural components in next generation nuclear reactors. Their successful operation relies on an understanding of irradiation-induced defect behaviour in the material. In this study, Fe and FeCr…
Using first-principles density functional theory in the implementation of the exact muffin-tin orbitals method and the coherent potential approximation, we studied the surface energy and the surface stress of the thermodynamically most…
The iron-chromium alloy and its derivatives are widely used for their remarkable resistance to corrosion, which only occurs in a narrow concentration range around 9 to 13 atomic percent chromium. Although known to be due to chromium…
A mixture of spin-polarized light and heavy fermionic atoms on a finite size 2D optical lattice is considered at various temperatures and values of the coupling between the two atomic species. In the case, where the heavy atoms are immobile…
Dilute gases of 2-component fermions are of great interest in atomic and nuclear physics. When interactions are strong enough so that a bound state is at threshold, universal behavior is expected. Lattice field theory provides a first…
Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
Ion-irradiated FeCr alloys are useful for understanding and predicting neutron-damage in the structural steels of future nuclear reactors. Previous studies have largely focused on the structure of irradiation-induced defects, probed by…
The harmonic Kanzaki-Krivoglaz-Khachaturyan model of strain-induced interaction is generalized to concentrated size-mismatched alloys and adapted to first-principles calculations. The configuration dependence of both Kanzaki forces and…
The dynamics of magnetic moments in iron-chromium alloys with different levels of Cr clustering show unusual features resulting from the fact that even in a perfect body-centred cubic structure, magnetic moments experience geometric…
The earlier-developed ab initio model and the kinetic Monte Carlo method (KMCM) are used to simulate precipitation in a number of iron-copper alloys with different copper concentrations x and temperatures T. The same simulations are also…
We investigate the interaction-induced resistivity of ultracold fermions in a three-dimensional optical lattice. In situ observations of transport dynamics enable the determination of real and imaginary resistivity. In the strongly…