Related papers: Point defect dynamics in bcc metals
We consider a stationary continuous model of random size population with non-neutral mutations using a continuous state branching process with non-homogeneous immigration. We assume the type (or mutation) of the immigrants is random given…
A discussion on the momentum evolution of an impurity interacting via a finite delta potential repulsion with a non-interacting fermionic background gas is presented. It has recently been shown that the momentum evolution of this system…
Elucidating the interplay of defect and stress at the microscopic level is a fundamental physical problem that has strong connection with materials science. Here, based on the two-dimensional crystal model, we show that the instability mode…
We present results of kinetic lattice Monte Carlo (KLMC) simulations of substitutional arsenic diffusion in silicon mediated by lattice vacancies. Large systems are considered, with 1000 dopant atoms and long range \textit{ab initio}…
A classical molecular static technique (CMST) and DFT calculations using SIESTA, are employed here to characterize the self diffusion and the tracer solute diffusion in the bulk of BCC diluted $FeCr$ alloy driven by both vacancy and…
Using the path-integral Monte Carlo method, we calculate the energy to form single and pair vacancies and interstitials in a two-dimensional Wigner crystal of electrons. We confirm that the lowest-lying energy defects of a 2D electron…
The growth of crystal surfaces, under non-equilibrium conditions, involves the displacement of mono-atomic steps by atom diffusion and atom incorporations into steps. The time-evolution of the growing crystal surface is thus governed by a…
The reliability of kinetic Monte Carlo (KMC) simulations depends on accurate transition rates. The self-learning KMC method (Trushin et al 2005 Phys. Rev. B 72 115401) combines the accuracy of rates calculated from a realistic potential…
We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster (CC) method within a periodic supercell approach. We study the formation…
In contrast to bulk materials, nanoscale crystal growth is critically influenced by size- and shape-dependent properties. However, it is challenging to decipher how stoichiometry, in the realm of mixed-valence elements, can act to control…
Migration commonly occurs during the epoch of planet formation. For emerging gas giant planets, it proceeds concurrently with their growth through the accretion of gas from their natal protoplanetary disks. Similar migration process should…
A combinatorial approach is employed to investigate the atomic and electronic structures of a metal vacancy in titanium carbide. It turns out that the usual relaxed geometry of the vacancy is just a metastable state representing a local…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
Recovering the true average abundance of the intracluster medium (ICM) is crucial for estimates of its global metal content, which in turn is linked to its past evolution and to the star formation history of the stellar component of the…
Point defects such as interstitials, vacancies, and impurities in otherwise perfect crystals induce complex displacement fields that are of long-range nature. In the present paper we study numerically the response of a two-dimensional…
In this article, we study the vector and axialvector $B_c$ mesons with the QCD sum rules, and make reasonable predictions for the masses and decay constants, then calculate the leptonic decay widths. The present predictions for the masses…
We present extensive evolutionary models of stars with initial zero-metallicity, covering a large range of initial masses (i.e. 0.7 <= M <= 100 Msun). Calculations are carried out at constant mass, with updated input physics, and applying…
We study the asymptotic behavior of an integro-dierential equation describing the evolutionary adaptation of a population structured by a phenotypic trait. The model takes into account mutation, selection, horizontal gene transfer and…
We study the probabilistic evolution of a birth and death continuous time measure-valued process with mutations and ecological interactions. The individuals are characterized by (phenotypic) traits that take values in a compact metric…
Vacancy is one of the most frequent defects in metals. We study the impacts of magnetism on vacancy formation properties in fcc Ni, and in bcc and fcc Fe, via density functional theory (DFT) and effective interaction models combined with…