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

The remarkable mechanical properties of high entropy alloys can be further improved by interstitial alloying. In this work we employ density functional theory calculations to study the solution energies of dilute carbon interstitial atoms…

We use high-resolution time-dependent numerical simulations of accretion discs around white dwarfs to study the structure and properties of transition fronts in the context of the thermal-viscous disc instability model. The thermal…

The full realization of spin qubits for quantum technologies relies on the ability to control and design the formation processes of spin defects in semiconductors and insulators. We present a computational protocol to investigate the…

The behaviors of hydrogen (H) in MAX phase material Ti3SiC2 have been investigated using first-principles method. We show that a single H atom prefers to stay 1.01 {\AA} down of the Si vacancy with solution energy of about -4.07 eV,…

The concentration of primary radiation induced defects has been previously estimated considering both the explicit mechanisms of the primary interaction between the incoming particle and the nuclei of the semiconductor lattice, and the…

We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…

The thermodynamic and kinetic properties of mono and di-vacancy defects in cubic (para-electric) barium titanate are studied by means of density-functional theory calculations. It is determined which vacancy types prevail for given…

Tungsten (W) is the leading candidate material for plasma-facing components in fusion reactors, yet its upper operational temperature is limited by premature grain growth and recrystallization processes. Irradiation adds further…

We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the know vacancy and self-interstitial configurations in silicon, in each charge state from -2 through +2. The neutral vacancy is…

First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…

The influence of intrinsic Fe defects in FeO (either single cation vacancies or prototypical 4:1 vacancy clusters) on the electronic and dielectric properties is studied within the density functional theory. The importance of local Coulomb…

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…

This work purports to help understand the InterStellar Extinction Curve in and near the visible range. In this range, crystalline materials are known to be transparent, so amorphous dust is needed. Molecular modeling experiments are used to…

The energetics and stability of dislocations, vacancies and, interstitials in the one-component plasma (OCP), where the charges interact with a log potential and move on the curved surface of a cylinder have been investigated numerically.…

Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…

The interplay of screw dislocations with carbon atoms is investigated in tungsten at high temperature using in situ straining experiments in a transmission electron microscope (TEM) and through ab initio calculations. When the temperature…

We generate silicon vacancy related defects in high-quality epitaxial silicon carbide layers by means of electron irradiation. By controlling the irradiation fluence, the defect concentration is varied over several orders of magnitude. We…

TiCoSb1+x (x=0.0, 0.01, 0.02, 0.03, 0.04, 0.06) samples have been synthesized, employing solid state reaction method followed by arc menting. Theoretical calculations, using Density Functional Theory (DFT) have been performed to estimate…

Combining spatially resolved X-ray Laue diffraction with atomic-scale simulations, we observe how ion-irradiated tungsten undergoes a series of non-linear structural transformations with increasing irradiation exposure. Nanoscale…

We report the prediction of temperature-dependent diffusion coefficients of interstitial hydrogen, deuterium, and tritium atoms in $\alpha$-Ti using transition state theory. The microscopic parameters in the pre-factor and activation energy…