Related papers: Understanding long-time vacancy aggregation in iro…
Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects can lead to the degradation of the materials properties. An important aspect in…
Monte Carlo simulations have been performed to investigate the relaxation of the L10 long-range order in dimensionally reduced systems. The effect of the number of (001)-type monatomic layers and of the pair interaction energies on these…
Iron based industrial steels typically contain a large number of alloying elements, even so-called low alloyed steels. Under irradiation, these alloying elements form clusters that have a detrimental impact of the mechanical properties of…
We present core attention disaggregation (CAD), a technique that improves long-context large language model training by decoupling the core attention computation, softmax(QK^T)V, from the rest of the model and executing it on a separate…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
We have used Monte-Carlo methods and analytical techniques to investigate the influence of the characteristics, such as pipe length, diffusion, adsorption, desorption and reaction rates on the transient properties of Single-File Systems.…
Oxygen vacancies (VO's) are of paramount importance in influencing the properties and applications of ceria (CeO2). Yet, comprehending the distribution and nature of the VO's poses a significant challenge due to the vast number of…
Cluster expansion (CE) is effective in modeling the stability of metallic alloys, but sometimes cluster expansions fail. Failures are often attributed to atomic relaxation in the DFT-calculated data, but there is no metric for quantifying…
The change from the diffusion-limited to the reaction-limited cooperative behaviour in reaction-diffusion systems is analysed by comparing the universal long-time behaviour of the coagulation-diffusion process on a chain and on the Bethe…
Quantum annealing has been demonstrated with superconducting qubits. Such a quantum annealer has been used to solve combinatorial optimization problems. Moreover, it serves as a quantum simulator for investigating the properties of quantum…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
We present a novel way of performing kinetic Monte Carlo simulations which does not require an {\it a priori} list of diffusion processes and their associated energetics and reaction rates. Rather, at any time during the simulation,…
One of issues arising in materials science is a behavior of non-equilibrium point defects in the atomic lattice, which defines the rates of chemical reactions and relaxation processes as well as affects the physical properties of solids. It…
Relaxation modes are the collective modes in which all probability deviations from equilibrium states decay with the same relaxation rates. In contrast, a first passage time is the required time for arriving for the first time from one…
While the dynamics of many complex systems is dominated by activated events, there are very few simulation methods that take advantage of this fact. Most of these procedures are restricted to relatively simple systems or, as with the…
Utilizing an atomistic computational model which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave…
Kinetic theory provides an elegant framework for studying dispersed particles in turbulent flows. Here the application of such probability density function (PDF)-based descriptions is considered in the context of particle clustering. The…
The clock transitions (CTs) of central spins have long coherence times because their frequency fluctuations vanish in the linear order of external field noise (such as Overhauser fields from nuclear spin baths). Therefore, CTs are useful…
I present empirical measurements of the rate of relaxation in N-body simulations of stable spherical systems and distinguish two separate types of relaxation: energy diffusion that is largely independent of particle mass, and energy…
We present a cluster kinetic Monte-Carlo algorithm for active matter systems of self-propelled particles with special focus on steric interactions. The kinetic event-chain algorithm is based on the event-chain Monte-Carlo method and is…