相关论文: Point defect dynamics in bcc metals
We study the population profile in a simple discrete time model of population dynamics. Our model, which is closely related to certain ``bit-string'' models of evolution, incorporates competition for resources via a population dependent…
A time-dependent vibrational electronic coupled-cluster (VECC) approach is proposed to simulate photoelectron/ UV-VIS absorption spectra, as well as time-dependent properties for non-adiabatic vibronic models, going beyond the…
We consider time-dependent models for rotating accretion flows onto black holes, where a transition takes place from an outer cooling-dominated disc to a radiatively inefficient flow in the inner region. In order to allow for a transition…
Helium diffusion in metals is the basic requirement of nucleation and growth of bubble, which gives rise to adverse degradation effects on mechanical properties of structural materials in reactors under irradiation. Lattice based Kinetic…
Hydrogen-vacancy interactions play an important role in governing hydrogen transport and embrittlement in body-centered cubic (BCC) metals. In this study, a multiscale approach combining density functional theory (DFT) and kinetic Monte…
Two mechanisms for the breakdown of step flow growth, in the sense of the appearance of steps of opposite sign to the original vicinality, are studied by kinetic Monte Carlo simulations and scaling arguments. The first mechanism is the…
We predict the behaviour of the abundances of $\alpha$-elements and iron in the intracluster medium as a function of redshift in poor and rich clusters. In order to do that we calculate the detailed chemical evolution of elliptical galaxies…
The growth of a population divided among spatial sites, with migration between the sites, is sometimes modelled by a product of random matrices, with each diagonal elements representing the growth rate in a given time period, and…
The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g.…
Using the Balitsky-Kovchegov (BK) equation as an explicit example, we show that nonlinear QCD evolution leads to an instability in the propagation toward the infrared of the gluon transverse momentum distribution, if one starts with a state…
Context. Dusty debris discs around main sequence stars are observed to vary widely in terms of their vertical thickness. Their vertical structure may be affected by damping in inelastic collisions. Although kinetic models have often been…
To mimic the complex transport-like collective phenomena in a man-made or natural system, we study an open network junction model of totally asymmetric simple exclusion process with bulk particle attachment and detachment. The stationary…
This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists…
A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a…
We introduce a simple model of population dynamics which considers birth and death rates for every individual that depend on the number of particles in its neighborhood. The model shows an inhomogeneous quasistationary pattern with many…
This paper contributes an in-depth study of properties of continuous time Markov chains (CTMCs) on non-negative integer lattices $\N_0^d$, with particular interest in one-dimensional CTMCs with polynomial transitions rates. Such stochastic…
Recent theoretical investigations [Belonoshko et al. Nature Geoscience 10, 312 (2017)] revealed occurrence of concerted migration of several atoms in bcc Fe at inner-core temperatures and pressures. Here, we combine first-principles and…
Bifurcating Markov chains (BMC) are Markov chains indexed by a full binary tree representing the evolution of a trait along a population where each individual has two children. Motivated by the functional estimation of the density of the…
We study the quantum dynamics of interstitials and vacancies in a two-dimensional Wigner crystal (WC) using a semi-classical instanton method that is asymptotically exact at low density, i.e., in the $r_s\to \infty$ limit. The dynamics of…
It is now widely recognized that surface and interfacial defects exhibit distinct behavior compared to bulk defects in metal halide perovskites. However, the transition from bulk to surface behavior and the spatial extent of the surface's…