Related papers: The Fe-N system: crystal structure prediction, pha…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
We study Ni80Fe20-based permalloys with the relativistic spin-polarized Korringa-Kohn-Rostoker electronic structure method. Treating the compositional disorder with the coherent potential approximation, we investigate how the…
Refractory metals that can withstand at high temperatures and harsh conditions are of utmost importance for solar-thermal and energy storage applications. Thin films of TiN have been deposited using cathodic vacuum arc deposition (CVA) at…
The topological Weyl semimetal MoTe2, in the orthorhombic phase, is an important system both from the point of view of fundamental physics and potential applications. In this study we have investigated the elastic, electronic, bonding and…
The morphology evolution of Si (100) surfaces under 1200 eV Ar+ ion bombardment at normal incidence with and without metal incorporation is presented. The formation of nanodot patterns is observed only when the stationary Fe concentration…
We have performed a study of the magnetic, magnetoelastic, and corrosion resistance properties of seven different composition magnetoelastic-resonant platforms. For some applications, such as structural health monitoring, these materials…
Two-dimensional ferromagnets with strong perpendicular magnetic anisotropy exhibit magnetic order down to the monolayer thickness, beneficial for energy-efficient spintronic devices. In this work, molecular beam epitaxy has been employed to…
We report detailed theoretical investigations of the micro-mechanics and bulk elastic properties of composites consisting of randomly distributed stiff fibers embedded in an elastic matrix in two and three dimensions. Recent experiments…
The nickel--carbon system has received increased attention over the past years due to the relevance of nickel as a catalyst for carbon nanotube and graphene growth, where Nickel carbide intermediates may be involved or carbide interface…
Hybrid systems consisting of metal-fullerene composites exhibit intriguing properties but often suffer from thermal instability. With proper control, such instability can be harnessed to enable the formation of sophisticated nanostructures…
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…
We present a study of the thermodynamic properties of ferromagnetic FeN phase with nickel arsenide structure in the frameworks of the density functional perturbation theory and generalized gradient approximation (GGA). Discussion of the…
Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…
First principle DFT simulations are employed to study structural and mechanical properties of orthorhombic B12-based metal carbide-borides. The simulations predict the existence of Ca- and Sr- based phases with the structure similar to that…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
First-principles calculations were conducted to investigate the structural, electronic and magnetic properties of single Fe atoms and Fe dimers on Cu2N/Cu(100). Upon adsorption of an Fe atom onto Cu2N/Cu(100), robust Fe-N bonds form,…
Improved toughness is a central goal in the development of wear-resistant refractory ceramic coatings. Extensive theoretical and experimental research has revealed that NaCl structure VMoN alloys exhibit surprisingly high ductility combined…
Neutron scattering, with its ability to measure the crystal structure, the magnetic order, and the structural and magnetic excitations, plays an active role in investigating various families of Fe-based high-Tc superconductors. Three…
Understanding stress-strain behavior of asphalt pavement under repetitive traffic loading is of critical importance to predict pavement performance and service life. For viscoelastic materials, the stress-strain relationship can be…