Related papers: The strongest size in the inverse Hall-Petch relat…
Using the semiempirical tight binding method as implemented in the xTB program, we characterized M\"obius boron-nitride and carbon-based nanobelts with different sizes and compared them with normal nanobelts. The calculated properties…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
We obtain an effective parametrization of the bulk electronic structure of InP within the Tight Binding scheme. Using these parameters, we calculate the electronic structure of InP clusters with the size ranging upto 7.5 nm. The calculated…
The 2D models of heat capacity, its conductivity ($\kappa$), Hall resistance ($R_H$) and the Lorenz ratio ($\mathcal{L}$) have been derived using the ionization energy ($E_I$) based Fermi-Dirac statistics (iFDS). These models reproduce the…
Using microemulsion methods, CoO-Pt core-shell nanoparticles (NPs), with diameters of nominally 4 nm, were synthesized and characterized by high-resolution transmission electron microscopy (HRTEM) and a suite of x-ray spectroscopies,…
We have developed a model for the interacting ore/shell nanoparticles, which we used to analyze the dependence of the coercive field Hc, the remanent saturation magnetization Mrs and the satu- ration magnetization Ms on the interfacial…
This study investigated, experimentally and numerically, the fracturing behavior of thermoset polymer structures featuring cracks and sharp u-notches. It is shown that, even for cases in which the sharpness of the notch would suggest…
In frameworks of the scaling theory of phase transitions and critical phenomena the quantitative dependence of macroscopic properties on nanostructural parameters in a polymeric material is revealed. The draw ratios at neck and at break are…
Mapping microstructure to properties is central to materials science. Perhaps most famously, the Hall-Petch relationship relates average grain size to strength. More challenging has been deriving relationships for properties that depend on…
Coulomb repulsion between the unevenly-bound bonding and nonbonding electron pairs in the O:H-O hydrogen-bond is shown to originate the anomalies of ice under compression. Consistency between experimental observations, density functional…
A coarse-grained molecular dynamics model of linear polyethylene-like polymer chain system was built to investigate the responds of structure and mechanical properties during uniaxial deformation. The influence of chain length, temperature,…
Coulomb repulsion between the unevenly-bounded bonding "-" and nonbonding ":" electron pairs in the "O2- : H+/p-O2-" hydrogen-bond is found to originate the anomalies of low-compressibility, phonon relaxation dynamics, proton symmetrization…
The high-pressure growth technique is a vital approach that facilitates the stabilization of new phases and allows for meticulous control of structural parameters, which significantly impact electronic and magnetic properties. We present a…
Understanding the contact between solid surfaces is a long standing problem which has a strong impact on the physics of many processes such as adhesion, friction, lubrication and wear. Experimentally, the investigation of solid/solid…
We study the system size dependence of heavy quark (HQ) observables at a center of mass energy of $\sqrt{s_{\rm NN}}=5.02$ TeV to explore whether it can provide further constraints on the physical processes which are involved: energy loss…
Within the t-J model we study several experimentally accessible properties of the 2D-triangular lattice system Na$_x$CoO$_2$, using a numerically exact canonical ensemble study of 12 to 18 site triangular toroidal clusters as well as the…
In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the…
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…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
This paper introduces a new formulation for material homogenization of thin-shell microstructures. It addresses important challenges that limit the quality of previous approaches: methods that fit the energy response neglect visual impact,…