Related papers: Single-Layer Fe-Cu Interphase in Ferritic Steels S…
Ti/Cu multilayers with periods ranging from 4 to 52.5 nm were synthesized by magnetron sputtering to examine how the period thickness affects morphology, crystallization, texture development, and preservation of periodicity. The structural…
A multiscale approach based on the phase-field model is developed to simulate homogeneous and heterogeneous formation of {\theta}' precipitates during high temperature ageing in Al-Cu alloys. The model parameters that determine the…
Iron is one of the archetypical ferromagnets to study the critical fluctuations at a continuous phase transition thus serving as a model system for the application of scaling theory. We report a comprehensive study of the critical dynamics…
Kinetics of homogeneous nucleation and growth of copper precipitates under electron irradiation of Fe_{1-x}Cu_x alloys at concentrations x from 0.06 at.% to 0.4 at.% and temperatures T from 290 to 450C is studied using the kinetic Monte…
Ferropericlase (fp), (Mg$_{1-x}$Fe$_x$)O, the second most abundant mineral in the Earth's lower mantle, is expected to be an essential component of super-Earths' mantles. Here we present an ab initio investigation of the structure and…
Iron based industrial steels typically contain a large number of alloying elements, even so-called low alloyed steels. Under irradiation, these alloying elements form clusters that have a detrimental impact of the mechanical properties of…
The pairing mechanism in different classes of correlated materials, including iron based superconductors, is still under debate. For FeSe monolayers, uniform nematic fluctuations have been shown in a lattice Monte Carlo study to play a…
Spin crossover of iron is of central importance in solid Earth geophysics. It impacts all physical properties of minerals that altogether constitute $\sim 95$ vol\% of the Earth's lower mantle: ferropericlase [(Mg,Fe)O] and Fe-bearing…
The interaction of shear bands with crystalline nanoprecipitates in Cu-Zr-based metallic glasses is investigated by a combination of high-resolution TEM imaging and molecular-dynamics computer simulations. Our results reveal different…
The potential of hybrid improper ferroelectrics (HIFs) in electronic and spintronic devices hinges on their ability to switch polarization. Although the coupling between octahedral rotation and tilt is well established, the factors that…
The mechanisms of dislocation/precipitate interaction were studied by means of discrete dislocation dynamics within a multiscale approach. Simulations were carried out using the discrete continuous method in combination with a fast Fourier…
Coherent misfitting precipitates in elastically stressed media such as $\gamma \prime$ particles in nickel-based super-alloys show various splitting patterns such as doublets, quartets, or octets due to their misfit strain energy. While it…
We investigate a well defined heterostructure constituted by magnetic Fe layers sandwiched between graphene (Gr) and Ir(111). The challenging task to avoid Fe-C solubility and Fe-Ir intermixing has been achieved with atomic controlled Fe…
The electronic structure and magnetism of a new magnetic intercalation compound (Li0.8Fe0.2)OHFeSe are investigated theoretically. The electronic structure calculations predict that the Fe in the (Li,Fe)OH intercalated layer is in +2…
The structures of the liquid surface and the liquid-solid interface of sodium have been characterized with extensive first-principles molecular dynamics simulations. Friedel oscillations in the electronic charge density at the free surface…
The present study investigates the partial substitutions of Mn and Cu for Fe in the TiFe-system to gain better understanding of the role of elemental substitution on its hydrogen storage properties. The TiFe0.88-xMn0.02Cux (x = 0, 0.02,…
Ferropericlase (Mg,Fe)O is a major lower mantle mineral, and studying its properties is a fundamental step toward understanding the Earth's interior. Here, we performed a first-principles investigation on the properties of iron as an…
An investigation of possibilities for superconductivity mediated by spin fluctuations in some elementary metals is motivated by the recent discovery of superconductivity in the hcp high-pressure phase of iron. The electronic structure, the…
The excellent mechanical properties of the Ni-based superalloy IN718 mainly result from coherent $\gamma''$ precipitates. Due to a strongly anisotropic lattice misfit between the matrix and the precipitate phase, the particles exhibit…
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…