Related papers: Formation of pentagonal atomic chains in BCC Fe na…
Tetragonal FeSe is a superconductor with a transition temperature Tc of 8 K and shows a huge enhancement of Tc with applying pressure. Tetragonal FeTe has a structure very analogous to superconducting FeSe, but does not show superconducting…
Pentadiamond is a recently proposed new carbon allotrope consisting of a network of pentagonal rings where both sp$^2$ and sp$^3$ hybridization are present. In this work we investigated the mechanical and electronic properties, as well as,…
In recent years, several aromatic molecules (benzene-based rings) have been detected in the cold molecular cloud TMC-1, with its CN-derivative, benzonitrile (c-C$_6$H$_5$CN), also identified in other nearby cold sources. However, observed…
We report the synthesis, and structural and physical properties of CaFe4As3 single crystals. Needle-like single crystals of CaFe4As3 were grown out of Sn flux and the compound adopts an orthorhombic structure as determined by X-ray…
The study of the mechanical properties of nanostructured systems has gained importance in theoretical and experimental research in recent years. Carbon nanotubes (CNTs) are one of the strongest nanomaterials found in nature, with Young's…
We have found a remarkably large response of the transition temperature of CaFe2As2 single crystals grown out of excess FeAs to annealing / quenching temperature. Whereas crystals that are annealed at 400 C exhibit a first order phase…
Recently unusual properties of water in single-walled carbon nanotubes (CNT) with diameters ranging from 1.05 nm to 1.52 nm were observed. It was found that water in the CNT remains in an ice-like phase even when the temperature ranges…
Iron manganese trioxide (Fe0.25Mn0.75)2O3 nanocrystals were synthesized by the sol-gel method. The 80 K Mossbauer spectrum was well-fitted using two doublets representing the 8b and 24d crystallographic sites of the (FexMn1-x)2O3 phase and…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
Molecular dynamics calculations revealed that the temperature of operation and the applied tensile force (f) determine not only the kinetics but also the mode and duration of Au nanowire breaking. In the tensile force range of 0.018 and 0.1…
Carbon nanomembranes made from aromatic precursor molecules are free standing nanometer thin materials of macroscopic lateral dimensions. Although produced in various versions for about two decades not much is known about their internal…
A simple model for evaluating the thermal atomic transfer rates in nanosystems [EPL 94, 40002 (2011)] was developed to predict the chemical reaction rates of nanosystems with small gas molecules. The accuracy of the model was verified by MD…
We carry out strain-controlled in-situ compression experiments of micron-sized tungsten (W) micropillars in the temperature range 300-900 K, together with simulations of three-dimensional discrete dislocation dynamics (DDD) at the same…
The unique three-phase coexistence of metastable B2-FeNi with stable L10-FeNi and L12-FeNi3 is discovered near edge dislocations in body-centered cubic Fe-Ni alloys using atomistic simulations. Stable nanoscale precipitate arrays, formed…
Strongly correlated electrons at the verge of quantum criticality give rise to unconventional phases of matter and behaviors, with the discovery of new quantum critical materials driving synergistic advances in both experiments and theory.…
The study of the iron-based superconductor FeSe has blossomed with the availability of high quality single crystals, obtained through flux/vapor-transport growth techniques below the structural transformation temperature of its tetragonal…
The proper design of DNA sequences allows for the formation of well defined supramolecular units with controlled interactions via a consecution of self-assembling processes. Here, we benefit from the controlled DNA self-assembly to…
A novel growth technique for low density, non-icosahedral carbon onion-like structures on Cu surface is described. The technique differs with the formation of carbon onions inside the C1+ implanted metal surfaces at high temperatures with…
Germanium is an extremely important material used for numerous functional applications in many fields of nanotechnology. In this paper, we study the crystallization of amorphous Ge using atomistic simulations of critical nano-metric nuclei…