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Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…
The effects of cobalt incorporation in spherical heterostructured iron oxide nanocrystals (NCs) of sub-critical size have been explored by colloidal chemistry methods. Synchrotron X-ray total scattering methods suggest that cobalt (Co)…
Ni is the second most abundant element in the Earth's core. Yet, its effects on the inner core's structure and formation process are usually disregarded because of its electronic and size similarity with Fe. Using ab initio molecular…
The intermetallic $\tau_{11}$ Al$_4$Fe$_{1.7}$Si phase is of interest for high-temperature structural application due to its combination of low density and high strength. We determine the crystal structure of the $\tau_{11}$ phase through a…
A new family of high-strength Al-alloys has recently been developed, tailored for the powder bed fusion-laser beam process. In these alloys, Mn, Cr and Zr are incorporated in solid solution at amounts up to three times that of equilibrium…
Deciphering the three-dimensional atomic structure of solid-solid interfaces in core-shell nanomaterials is the key to understand their remarkable catalytical, optical and electronic properties. Here, we probe the three-dimensional atomic…
Nanostructures have the immense potential to supplant the traditional metallic structure as they show enhanced mechanical properties through strain hardening. In this paper, the effect of grain size on the hardening mechanism of Al-Cu…
The results of studies of supercooling upon crystallization value of Bi, Sn and Pb nanosized particles on the Al substrate and between the Al layers have been presented. It has been shown the efficiency of usage of layered film systems for…
The structural, electronic, and magnetic properties of ultrathin Cu-coated Co nanowires have been studied by using empirical genetic algorithm simulations and a tight-binding $spd$ model Hamiltonian in the unrestricted Hartree-Hock…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
Molecular dynamics simulations of the temperature dependent crystal growth rates of the salts, NaCl and ZnS, from their melts are reported, along with those of a number of pure metals. The growth rate of NaCl and the FCC-forming metals show…
Neutrino-matter cross sections and interaction rates are central to the core-collapse supernova phenomenon and, very likely, to the viability of the explosion mechanism itself. In this paper, we describe the major neutrino scattering,…
Atomistic simulations were carried out to analyze the interaction between $< a>$ basal dislocations and precipitates in Mg-Al alloys and the associated strengthening mechanisms.
Nucleation and growth of crystal in an oxide glass was studied in a Si B Al Zr Nd Ca Na O system. The nucleation and growth process was monitored by thermal analysis and isothermal experiments. For the Ca sample the crystallization is…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
The composition, crystal structure and precipitation crystallography of a newly found precipitate are characterized by a Cs-corrected scanning transmission electron microscopy (STEM). The composition of the plate-like precipitate could be…
We have studied the formation of yttrium nitride in which the Y-atoms were arranged in two common close-packed stacking: The AB-stacking (hcp-symmetry) is the ground state of metallic yttrium; while the ABC-stacking (fcc-symmetry) is the…
Nanometer copper ferrite, as a kind of nanometer particle with catalytic activity, and its photothermal and magnetothermal effects as ferrite, can be widely used in different fields. It is a general way to obtain the nano effect of the…
On the base of a critical analysis of existing models for nucleation of new phase precipitates in metastable binary alloys, a new kinetic model of homogeneous nucleation and growth of alpha'-phase precipitates in Fe-Cr alloys was developed…