Related papers: Cluster interactions for fcc-based structures in t…
Although magnesium alloys deform extensively through shear strains and crystallographic re-orientations associated with the growth of twins, little is known about the strengthening mechanisms associated with this deformation mode. A crystal…
We present an extensive first-principles database of solute-vacancy, homoatomic, heteroatomic solute-solute, and solute-solute-vacancy binding energies of relevant alloying elements in aluminum. We particularly focus on the systems with…
This paper explores the cluster algebra structure of the moduli space $\mathscr{A}_{\mathrm{SL}_{n+1},\mathbb{S}}$ of twisted $\mathrm{SL}_{n+1}$-local systems on a surface. We derive general recurrence relations for cluster variables…
Phase separation plays a central role in the emergence of novel functionalities of correlated electron materials. The structure of the mixed-phase states depends strongly on the nonequilibrium phase-separation dynamics, which has so far yet…
The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
The mechanisms of dislocation/precipitate interaction were studied by means of discrete dislocation dynamics within a multiscale approach. Simulations were carried out using the discrete continuous method in combination with a fast Fourier…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
We report a study of the phase behavior of multiple-occupancy crystals through simulation. We argue that in order to reproduce the equilibrium behavior of such crystals it is essential to treat the number of lattice sites as a constraining…
We report the first coupled-cluster study of Auger decay in heavy metals. The zinc atom is used as a case study due to its relevance to the Auger emission properties of the $^{67}$Ga radionuclide. Coupled-cluster theory combined with…
In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate chemical properties of the used method, such as energy size extensivity and the…
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and…
Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo…
We study giant molecular cloud (GMC) collisions and their ability to trigger star cluster formation. We further develop our three dimensional magnetized, turbulent, colliding GMC simulations by implementing star formation sub-grid models.…
Agglomeration processes occur in many different realms of science such as colloid and aerosol formation or formation of bacterial colonies. We study the influence of primary particle density in agglomerate structure using…
We have been examining factors determining the accuracy of cluster expansion (CE), which is used in combination with many density functional theory (DFT) calculations. With the exception of multicomponent metallic or isovalent ionic…
We study the dynamical evolution of globular clusters using our 2D Monte Carlo code with the inclusion of primordial binary interactions for equal-mass stars. We use approximate analytical cross sections for energy generation from…
Ab initio nuclear physics tackles the problem of strongly interacting four-component fermions. The same setting could foreseeably be probed experimentally in ultracold atomic systems, where two- and three-component experiments have led to…
Numerical simulations of Aluminum (Al) and Tungsten (W) granular composite rings under various dynamic loading conditions caused by explosive loading were examined. Three competing mechanisms of fragmentation were observed: a continuum…
An analysis of the $\alpha$ + core properties of $^{104}$Te along with a global discussion on the $\alpha$-cluster structure above the double-shell closures is presented from the viewpoint of the local potential model. The $\alpha$ + core…