Related papers: Melting of MgO studied using a multicanonical ense…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
An empirical potential with fluctuating charges is proposed for modelling (MgO)_n clusters in both the molecular (small n) and bulk (n->infty) regimes. Vectorial polarization forces are explicitely taken into account in the self-consistent…
The interlayer exchange coupling in Fe/MgO(001) superlattices is found to increase exponentially with decreasing temperature. Around 150~K, the field induced response changes from discrete switching, governed by field-driven domain…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
We introduce a new coupling potential to explain the experimental data for the $^{12}$C+$^{24}$Mg system at numerous energies in the laboratory system from 16.0 MeV to 24.0 MeV. This new coupled-channels based approach involves replacing…
We study the process of associating molecules from atomic gases using a magnetic field modulation that is resonant with the molecular binding energy. We show that maximal conversion is obtained by optimising the amplitude and frequency of…
Ab initio calculations and statistical mechanics are combined to elucidate the thermodynamics of H vacancies in MgH2. A general method based on a grand-canonical ensemble of defect configurations is introduced to model the exchange of…
The atomic movement induced on melting has to overcome a viscous drag resistance. It is suggested that the latent heat of fusion supplies the required energy for this physical process. The viscosity model introduced here allows computation…
The mechanisms controlling the relative heating and energization of electrons and protons during magnetic reconnection are explored. Simulations are carried out with the kglobal model, which produces bulk heating and the extended powerlaw…
MD simulations of the non-equilibrium melting of aluminum are performed both with and without accounting of the electronic subsystem. A continuum model of melting is purposed basing on the obtained MD results, in which the current phase…
In the absence of impurities and boundary effects, first order phase transitions are initiated by the nucleation of critical bubbles. In thermally driven transitions many systems can remain metastable for an extended time, possibly tens of…
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…
Magnetocaloric effect in [Nb$^\mathrm{IV}${($\mu$-CN)$_4$Mn$^\mathrm{II}$(H$_2$O)$_2$]}$_2\cdot$4H$_2$O]$_n$ molecular magnet is reported. The compound crystallizes in the tetragonal I4/m space group. It exhibits a phase transition to a…
In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…
Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting temperature (T_m) and glass transition temperature (T_g)…
Microcanonical thermodynamics (MT) is analysed for phase transitions of first and second order in finite systems. The transiton temperature, the latent heat and the surface tension of first order transitions can easily be determined by MT…
We theoretically study multiphoton ionization of Mg in the circularly as well as the linearly polarized laser fields. Specifically two-, three-, and four-photon ionization cross sections from the ground and first excited states are…
Many methods for computing electronic correlation effects at finite temperature are related to many-body perturbation theory in the grand-canonical ensemble. In most applications, however, the average number of electrons is known rather…
We develop a variational theory of hot nuclear matter in neutron stars and supernovae. It can also be used to study charged, hot nuclear matter which may be produced in heavy-ion collisions. This theory is a generalization of the…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…