Related papers: A general statistical framework for vacancy and se…
High entropy alloys (HEAs) have captured much attention in recent years due to their conceivably improved radiation resistance compared to pure metals and traditional alloys. However, among HEAs, there are millions of design possibilities…
In this paper, we'll hunt for ordered crystal structures that may be stable, and that would explain the brittleness of electrical steel. I.e we wish to find crystals with negative formation energy, if it turns out that these structures are…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…
The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…
Fe-Co alloys with induced tetragonal strain are promising materials for rare-earth-free permanent magnets. However, as ultrathin-film studies have shown, tetragonal Fe-Co structures tend to a rapid relaxation toward a cubic structure as the…
A novel computational treatment of dense, stiff, coupled reaction rate equations is introduced to study the nucleation, growth, and possible coalescence of cavities during neutron irradiation of metals. Radiation damage is modeled by the…
In this paper, we employ a semiperturbative theory to study the statistical structural properties of energy eigenfunctions (EFs) in many-body quantum chaotic systems consisting of a central system coupled to an environment. Under certain…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
Static self-consistent methods usually allow to determine the most probable fission fragments mass asymmetry. We have applied random neck rupture mechanism to the nuclei in the configuration at the end of fission paths. Fission fragment…
Multicomponent alloys undergoing irradiation damage develop radiation-induced composition redistribution at point defect sinks such as grain boundaries (GBs) and dislocations. Such redistribution results in undesired changes to their…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
The symmetry energy of nuclear matter is a fundamental ingredient in the investigation of exotic nuclei, heavy-ion collisions and astrophysical phenomena. New data from heavy-ion collisions can be used to extract the free symmetry energy…
This work presents an analytical investigation of anomalous diffusion and turbulence in a dusty plasma monolayer, where energy transport across scales leads to the spontaneous formation of spatially disordered patterns. Many-body…
We study in experiment and with computer simulation the free energy and the kinetics of vacancy and interstitial defects in two-dimensional dipolar crystals. The defects appear in different local topologies which we characterize by their…
We present experimental evidence that the motion of point defects in thermal convection patterns in an inclined fluid layer is well-described by Tsallis statistics with an entropic index $q \approx 1.5$. The dynamical properties of the…
The symmetry energy of nuclear matter is a fundamental ingredient in the investigation of exotic nuclei, heavy-ion collisions and astrophysical phenomena. A recently developed quantum statistical (QS) approach that takes the formation of…
Due to their aperiodic nature, quasicrystals are one of the least understood phases in statistical physics. One significant complication they present in comparison to their periodic counterparts is the fact that any quasicrystal can be…
In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic…
Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…