相关论文: First principle study of intrinsic defects in hexa…

We consider 1D integrable systems supporting ballistic propagation of excitations, perturbed by a localised defect that breaks most conservation laws and induces chaotic dynamics. Focusing on classical systems, we study an…

In this work, we calculate the defect properties of low-symmetry Pb interstitials in PbTe using first-principles density-functional theory calculations. We break the symmetry imposed on on-centered interstitial defects and show that the…

Irradiation of gallium arsenide (GaAs) produces immobile vacancies and mobile interstitials. However, after decades of experimental investigation, the immobile Ga vacancy eludes observation, raising the question: Where is the Ga vacancy?…

The behaviour of a tungsten first wall is studied under the irradiation conditions predicted for the different operation scenarios of the European Laser fusion project HiPER, which is based on direct drive targets and an evacuated dry wall…

The irradiation of protoplanetary discs by central stars is the main heating mechanism for discs, resulting in their flared geometric structure. In a series of papers, we investigate the deep links between 2D self-consistent disc structure…

External magnetic fields reduce diffusion of carbon in BCC iron, but the physical mechanism is not understood. Using DFT calculations with magnetic moments sampled from a Heisenberg model, we calculate diffusivities of carbon in iron at…

The rotational properties of centrally condensed, turbulent molecular cloud cores with velocity fields that are characterized by Gaussian random fields are investigated. It is shown that the observed line width-size relationship can be…

We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) calculations. We…

We employed a recently developed semi-empirical Zr potential to determine the diffusivities in the hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from MD simulation rather than from…

Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimonide. Special care is taken to address finite-size effects,…

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 foundations of irradiation damage theory were laid in the 1950s and 60s within the framework of chemical reaction kinetics. While helpful to analyze qualitative aspects of irradiation damage, the theory contained gaps that delayed its…

The plastic deformation mechanisms of tungsten carbide at room and elevated temperatures influence the wear and fracture properties of WC-Co hardmetal composite materials. The relationship between residual defect structures, including…

Tungsten is used as plasma-facing wall in ITER where it is subjected to extreme operating conditions. In this work, we study the damage formation in [111] crystalline W by neutron bombardment in the temperature range of 300-900 K which is…

Hydrodynamic, non-magnetic instabilities can provide turbulent stress in the regions of protoplanetary discs, where the MRI can not develop. The induced motions influence the grain growth, from which formation of planetesimals begins.…

We present a detailed first-principles study which explores the configurational space along the relevant reactions and migration paths involving the formation and dissociation of interstitial carbon-oxygen complexes, $\mathrm{C_{i}O_{i}}$…

This paper is a numerical study of the condensation of the warm neutral medium (WNM) into cold neutral medium (CNM) structures under the effect of turbulence and thermal instability. Using low resolution simulations we explored the impact…

Interstitials and vacancies in the Abrikosov phase of clean Type II superconductors are line imperfections, which cannot extend across macroscopic equilibrated samples at low temperatures. We argue that the entropy associated with line…

Sticking properties rule the early phases of pebble growth in protoplanetary discs in which grains regularly travel from cold, water-rich regions to the warm inner part. This drift affects composition, grain size, morphology, and water…

We have investigated the trends in the formation of carbon vacancies in binary transition metal (TM) carbides using density functional calculations for two common TM carbide crystal structures, namely the B1 (rock-salt) and WC structure…