Related papers: Vacancy clustering in zirconium: an atomic scale s…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
The formation length of particles produced in the relativistic collisions of hadrons and nuclei has relevance to fundamental principles of physics at small interaction distances. The relation is expressed by z scaling observed in the…
A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is shown that the alloy configurational entropy can…
Basing on peculiarities of local potentials, the two principal trends in vacancy formation are revealed. The proximity to the threshold of local ionic stability due to a giant potential contribution of electronic delocalization accounts for…
We study gravitational clustering of mass points in three dimensions with random initial positions and periodic boundary conditions (no expansion) by numerical simulations. Correlation properties are well defined in the system and a sort of…
The binding energies of n < 100 carbon clusters are calculated using the ab-initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined…
The atomic cluster expansion (Drautz, Phys. Rev. B 99, 014104 (2019)) is extended in two ways, the modelling of vectorial and tensorial atomic properties and the inclusion of atomic degrees of freedom in addition to the positions of the…
In this work, we have used the liquid-drop model in the context of stabilized jellium model, to study the stability of $Z$-ply charged metal clusters of different species against fragmentation. We have shown that on the one hand, singly…
Quasicrystals (QCs) are a class of aperiodic ordered structures that emerge in various systems, from metallic alloys to soft matter and driven non-equilibrium systems. Within a mesoscale theory based on slowly-varying complex amplitudes for…
On the example of a particular problem, the theory of vacancies, a new form of kinetic equations symmetrically incorporation the internal and free energies has been derived. The dynamical nature of irreversible phenomena at formation and…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…
This contribution illustrates the study of galaxy clusters as astrophysical laboratories as well as probes for the large-scale structure of the Universe. Using the REFLEX Cluster Survey, the measurement of the statistics of the large-scale…
If a theory has more than one classically stable vacuum, quantum tunneling and thermal jumps make the transition between the vacua possible. The transition happens through a first order phase transition started by nucleation of a bubble of…
We investigate the problem of growing clusters, which is modeled by two dimensional disks and three dimensional droplets. In this model we place a number of seeds on random locations on a lattice with an initial occupation probability, $p$.…
A review is given on the studies of formation of light clusters and heavier fragments in heavy-ion collisions at incident energies from several tens of MeV/nucleon to several hundred MeV/nucleon, focusing on dynamical aspects and on…
In a large variety of ideal crystals we found that when rapidly migrating atoms squash or annihilate a neighbouring vacancy and produce a disordered cluster, the heat of migration stored in the system exceeds the enthalpy increase required…
To locate the position and characterize the dynamics of a vacancy in a crystal, we propose to represent it by the ground state density of a quantum probe quasi-particle for the Hamiltonian associated to the potential energy field generated…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
This paper deals with the variational analysis of topological singularities in two dimensions. We consider two canonical zero-temperature models: the core radius approach and the Ginzburg-Landau energy. Denoting by $\varepsilon$ the length…
In this study, molecular dynamics simulations were conducted to investigate the relaxation of the internal energy in nano-sized particles and its impact on the nucleation of atomic clusters. Quantum-mechanical potentials were utilized to…