Related papers: Multi-principal element grain boundaries: Stabiliz…
Systematic exploration of amorphous ABC heterostructures revealed that nanoscale morphological modifications markedly improved their artificial bulk second-order susceptibility. These amorphous birefringent heterostructures were fabricated…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
The non-equilibrium atom-by-atom growth of Cu-rich Cu-Zr thin films has been investigated by a combination of magnetron sputter deposition and molecular dynamics simulations. We focus on the role of Zr in the transition from large solid…
Grain boundary segregations were investigated by Atom Probe Tomography in an Al-Mg alloy, a carbon steel and Armco\trademark Fe processed by severe plastic deformation (SPD). In the non-deformed state, the GBs of the aluminium alloy are Mg…
Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase separating.…
Superconductivity in granular films is controlled by the grain size and the inter-grain coupling. In a two-component granular system formed by a random mixture of a normal metal (N) and a superconductor (S), the superconducting nano-grains…
Solute segregation in alloys is a key phenomenon which affects various material characteristics such as embrittlement, grain growth and precipitation kinetics. In this work, the segregation energies of Y, Zr, and Nb to a \textgreek{S}5…
The article addresses the possibility of alloy elements in MnBi which may modify the thermodynamic stability of the NiAs-type structure without significantly degrading the magnetic properties. The addition of small amounts of Rh and Mn…
X-ray nanodiffraction is applied to study the formation and correlation of domain boundaries in mesocrystalline superlattices of PbS nanocrystals with face-centered cubic structure. Each domain of the superlattice can be described with one…
A series of Co_xCu_{100-x} (x = 0, 40...75, 100) layers with thicknesses in-between 13 nm and 55 nm were prepared on silicon substrates using cross-beam pulsed laser deposition. Wide-angle X-ray diffraction (WAXRD), transmission electron…
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…
We study the crystallization of a colloidal model system in presence of secondary nanoparticles acting as impurities. Using confocal microscopy, we show that the nanoparticles segregate in the grain boundaries of the colloidal polycrystal.…
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…
Combining theory with experiments, we study the phase stability, elastic properties, electronic structure and hardness of layered ternary borides AlCr2B2, AlMn2B2, AlFe2B2, AlCo2B2, and AlNi2B2. We find that the first three borides of this…
Grain boundaries have extensive influence on the performance of crystal materials. However, the atomic-scale structure and its relation with local and crystallographic symmetries remain elusive in low-symmetry crystals. Herein, we find that…
Even if the atoms of a multicomponent alloy occupy a common lattice, their distribution is not homogeneous, and regions with different compositions can be detected. Three representative examples will be discussed: a Cantor-type system…
Grain boundaries are thermodynamically unstable. Hence, their properties should be path-dependent: grain boundaries in nanocrystals prepared using different methods might exhibit different properties. Using molecular dynamics simulations,…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
Metals in amorphous state are promising for the use as structural materials due to their superior properties related to the absence of grain boundaries and dislocations.Obtaining the amorphous state requires quenching with a high cooling…