Related papers: Surface segregation in nanoparticles from first pr…
Bimetallic nanoparticles serve as a vital class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their structural evolution under operational conditions as well as their…
The melting of metallic nanoparticles is governed by surface pre-melting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this classical view, we report facet-dependent surface pre-melting…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
The basic physics of nucleation in solid \hl{single-crystal} nanoparticles is revealed by a phase-field theory that includes surface energy, chemical reactions and coherency strain. In contrast to binary fluids, which form arbitrary contact…
Magnetization of soft-ferromagnetic nano- and microtubes of nanometer-thin walls (a single-widening rolled-up nanomembranes) is theoretically studied using analytical and numerical approaches including different stress-induced anisotropies.…
In this work, the structural and magnetic properties of the gold-coated FePt nanoparticles synthesized from high-temperature solution phase are presented. The amount of gold was optimized to obtain most of the FePt particles coated. The…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
Being inspired by a recent study [V. Dimitriadis et al. Phys. Rev. B \textbf{92}, 064420 (2015)], we study the finite temperature magnetic properties of the spherical nanoparticles with core-shell structure including quenched (i) surface…
We demonstrate how first-principles calculations of many competing low-energy states of a correlated material, here a cuprate, can be used to develop a thermodynamic model of Mott and pseudogap transitions in terms of magnetic short-range…
Stochastic growth of binary alloys on a weakly interacting substrate is studied by kinetic Monte Carlo simulation. The underlying lattice model relates to fcc alloys, and the kinetics are based on deposition, atomic migration with…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
We have analyzed the expressed manifestation of the anisotropy of surface energy density in the dynamics of ultrathin nanowires, which break up into disjointed clusters when annealed below their melting temperature. The breakup process is…
We use soft x-ray vector-ptychographic tomography to determine the three-dimensional magnetization field in superparamagnetic nanoparticles self-assembled at the liquid-liquid interface and reveal the magnetic order induced by layered…
The energy of segregation of Cr from the bulk to the topmost surface layer in dilute Fe-Cr alloys is endothermic but small. On the other hand, the segregation energy from the bulk to the subsurface layer is not only endothermic but…
Some of the synthesis methods and physical properties of iron-oxide based magnetic nanoparticles such as Fe3-xO4 and CoxFe3-xO4 are reviewed because of their interest in health, environmental applications, and ultra-high-density magnetic…
This report deals with the correlation between the mechanical strength and thermal stability of systems extending from monatomic chains to surface skins and solids over the whole range of sizes with emphasis on the significance of atomic…
Most previous investigations have shown that the surface of a ferromagnetic material may have antiferromagnetic tendencies. However, experimentally the opposite effect has been recently observed: ferromagnetism appears in some nano-sized…
Sorting and separation of microparticles is a challenging problem of interdisciplinary nature. Existing technologies can differentiate microparticles by their bulk properties, such as size, density, electric polarizability, etc. The next…
First, second and third nearest neighbor mixing potentials for FePt alloys, were calculated from first principles using a Connolly-Williams approach. Using the mixing potentials obtained in this manner, the dependency of equilibrium L1_0…
We calculate the contribution of the Neel surface anisotropy to the effective anisotropy of magnetic nanoparticles of spherical shape cut out of a simple cubic lattice. The effective anisotropy arises because deviations of atomic…