Related papers: Size dependence of the pressure-induced phase tran…
This report presents a systematic understanding of the nature behind the unusual behavior of a nanosolid, and a surface as well, in mechanics, thermodynamics, acoustics, optoelectronics, magnetism, dielectrics, atomic diffusivity and…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…
General approach for consideration of primary ferroic (ferroelectric, ferromagnetic, ferroelastic) nanoparticles phase transitions was proposed in phenomenological theory framework. The surface stress, order parameter gradient, striction as…
Nanomaterials based on MoS2 are remarkably versatile; MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and the hydrogen evolution reaction, and transition metal dichalcogenides in general have recently…
A method of statistical description of thermodynamic properties of nanocrystals is developed. It is established that size-dependent quantization of vibrational modes results in formation of excess pressure of the phonon gas acting outwards…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
In this work, molecular dynamics simulations are performed to estimate the equilibrium pressure of liquid confined in nanopores. The simulations show that the pressure is highly sensitive to the pore size and can significantly change from…
The size-dependent structures and optical properties of CdSeS nanoclusters in water medium are investigated. The stability of different size-dependent Cd$_n$Se$_m$S$_p$ nanoclusters (up to n=6) is studied using density functional…
The kinetics of order-disorder transition of FePt nanoparticles during high temperature annealing is theoretically investigated. A model is developed to address the influence of large surface to volume ratio of nanoparticles on both the…
Classical nucleation theory predicts size-dependent nucleation and melting due to surface and confinement effects at the nanoscale. In correlated electronic states, observation of size-dependent nucleation and melting is rarely reported,…
We detect the persistence of the solidification and order-disorder first-order transition lines in the phase diagram of nanocrystalline Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8}$ vortex matter down to a system size of less than hundred vortices. The…
This study investigates the size-dependent mechanical behavior of the HfNbTaTiZr refractory high-entropy alloy (RHEA) under uniaxial tension, with a focus on the effects of random solid-solution (RSS) and chemical short-range order (CSRO).…
The size effect in ferroelectrics is treated as a competition between the geometrical symmetry of the ferroelectric sample and its crystalline symmetry. The manifestation of this competition is shown to be polarization rotation, which is…
While growth and dissolution of surface nanobubbles has been widely studied in recent years, their stability under pressure changes or a temperature increase has not received the same level of scrutiny. Here, we present theoretical…
We report that the sample miniaturization of first-order-phase-transition bulk systems causes a greater degree of supercooling. From a theoretical perspective, the size effects can be rationalized by considering two mechanisms: (i) the…
Intrinsic properties of a compound (e.g., electronic structure, crystallographic structure, optical and magnetic properties) define notably its chemical and physical behavior. In the case of nanomaterials, these fundamental properties…
We present computational evidence using MD simulations of a size effect for the critical resolved shear stress (CRSS) of edge dislocation motion in nickel superalloys. We model the superalloy as periodically spaced cubic $\gamma'$…
Introduction bond-band-barrier (BOLS) correlation for the effect of electronic process of oxidation and the bond order-length-strengtrh (BOLS) correlation for the behaviour of nanostructures.
The mechanical properties of crystalline materials can be substantially modified under confinement. Such modified macroscopic properties are usually governed by the altered microstructures and internal stress fields. Here, we use a parallel…
Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or…