相关论文: Melting of MgO studied using a multicanonical ense…
The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…
This Dissertation presents results of a thorough study of ultracold bosonic and fermionic gases in three-dimensional and quasi-one-dimensional systems. Although the analyses are carried out within various theoretical frameworks…
The single-molecule magnet {Mn84} is a challenge to theory due to its high nuclearity. Building on our prior work which characterized the structure of the spectrum of this magnet, we directly compute two experimentally accessible…
A systematic study for 2$^+_1$ and 4$^+_1$ energies for even-even $^{20-32}$Mg by means of large-scale shell model calculations using the effective interaction USDB and USDBPN with SD and SDPN model space respectively. The reduced…
The frequency- and momentum-dependent dielectric function $\epsilon{(\bf q,\omega)}$ as well as the energy loss function Im[-$\epsilon^{-1}{(\bf q,\omega)}$\protect{]} are calculated for intermetallic superconductor $MgB_2$ by using two…
The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…
We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle of a d-series, the parameters of the model being designed to…
We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
In the paper a study of a model magnetoelastic solid system is presented. The system of interest is a mean-field magnet with nearest-neighbour ferromagnetic interactions and the underlying s.c. crystalline lattice with the long-range Morse…
We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (EtOH) and 1-propanol (PrOH) alcohols are…
We discuss the possibility to study the in-medium changes of the properties of the omega meson in reactions on ordinary nuclei with elementary electromagnetic probes. We present a tree-level calculation of the elementary gamma p -> omega p…
Systematic analysis of available data for $\omega$-meson photoproduction is given in frame of Regge theory. At photon energies above 20 GeV the $\gamma{+}p{\to}\omega{+}p$ reaction is entirely dominated by Pomeron exchange. However, it was…
The melting parameter $\Gamma_m$ of a classical one-component plasma is estimated using a relation between melting temperature, density, shear modulus, and crystal coordination number that follows from our model of dislocation-mediated…
The study of ion dissolution from metal surfaces has a long-standing history, wherein the gradual dissolution of solute atoms with increasing electrode potential, leading to their existence as ions in the electrolyte with integer charges,…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
A multiscale numerical model based on nonequilibrium thermal effect for melting of metal powder bed subjected to constant heat flux is developed. The volume shrinkage due to density change is taken into account. The nonequilibrium model is…
This article reports the study of SnO by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical of SnO under high…
In $d$-electron systems, there can also be intricate interplay between Kondo coupling and magnetic interactions as that in $f$-electron systems, but the underlying mechanism remains elusive. Here, using inelastic neutron scattering, we…