Related papers: The Fe-N system: crystal structure prediction, pha…
The binary manganese aluminium (MnAl) alloy with L$1_0$ crystal structure is a promising rare earth element-free permanent magnetic material because of its exceptional magnetic properties. However, experimentally synthesizing it in a stable…
Manganese nitrides should be with amazing properties and promised application, because manganese atom is particular for its magnetism, valence states, high electron density, etc., and N atoms in compounds form different substructures. It is…
Mn doping in dilute III-V alloys has been examined as a route to enhance ferromagnetic stability. Strong valence band bowing is expected at the dilute limit, implying a strong modification of the ferromagnetic stability upon alloying, with…
Global minimum structures of neutral (Fe2O3)n clusters with n = 1-5 were determined employing the genetic algorithm in combination with ab initio parameterized interatomic potentials and subsequent refinement at the density functional…
We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
We report on the metalorganic chemical vapor deposition (MOCVD) of GaN:Fe and (Ga,Fe)N layers on c-sapphire substrates and their thorough characterization via high-resolution x-ray diffraction (HRXRD), transmission electron microscopy…
Using evolutionary crystal structure prediction algorithm USPEX, we identify the compositions and crystal structures of stable compounds in the Fe-S system at pressures in the range 100-400 GPa. We find that at pressures of the Earth's…
Ni-Mn-based Heusler alloys like Ni-Mn-Sn show an elastocaloric as well as magnetocaloric effect during the magneto-structural phase transition, making this material interesting for solid-state cooling application. Material processing by…
Carbides play a central role for the strength and ductility in many materials. Simulating the impact of these precipitates on the mechanical performance requires the knowledge about their atomic configuration. In particular, the C content…
Clathrates are a class of inclusion compounds that offer various useful and surprising phenomena, including superconductivity, thermoelectricity, and the potential for high-density ion storage. Stability conditions within the…
The local structure of the parent and doped LaFeAsO1-xFx (pnictide) compounds were studied by x-ray absorption spectroscopy. In the doped system, the Fe-As and Fe-Fe correlations are well modeled by an Einstein model with no low temperature…
In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density approximation was employed for the exchange-correlation…
Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…
Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li13N, Li5N, Li3N2, LiN2, and LiN5). Structures of these compounds contain of isolated N ions, N2 dimers,…
High strength steels are susceptible to H-induced failure, which is typically caused by the presence of diffusible H in the microstructure. The diffusivity of H in austenitic steels with fcc crystal structure is slow. The austenitic steels…
The results of characterization of TiAlSiON hard coatings deposited on ferric-chromium AISI 430 stainless steel by plasma enhanced magnetron sputtering are presented. The coating with maximum hardness (of 45 GPa) was obtained at the…
Transition metal dichalcogenides (TMDs) enable magnetic property engineering via intercalation, but stoichiometry-structure-magnetism correlations remain poorly defined for Fe-intercalated $\mathrm{NbSe_2}$. Here, we report a systematic…
Three solid solutions of [CH$_3$NH$_3$]Co$_x$Ni$_{1-x}$(HCOO)$_3$, with $x$ = 0.25 (1), 0.50 (2) and 0.75 (3), were synthesized and their nuclear structures and magnetic properties were characterized using single crystal neutron diffraction…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…