相关论文: Effects of configurational disorder on adatom mobi…
Evolution of composition patterns in the annealed, single-crystal surface alloy film is considered in the presence of the spinodal decomposition, the compositional stress and the diffusion anisotropy. While the former two effects contribute…
A continuum dynamical model is developed to determine the morphological and compositional instabilities on the free surface of heteroepitaxial alloy films in the absence of growth. We use linear stability analysis to study the early…
The steps at the crystal surfaces could be transparent for the migrating adatoms. In the case of significant transparency the velocity of a given step in a given moment is affected by detachment of atoms from rather distant steps in rather…
Ion irradiation during film growth has a strong impact on structural properties. Linear stability analysis is employed to study surface instabilities during ion-assisted growth of binary alloys. An interplay between curvature-dependent…
The diffusion of Ga and N adatoms has been studied for the technologically relevant wurtzite (000bar1) and (0001) surfaces employing density-functional theory. Our calculations reveal a very different diffusivity for Ga and N adatoms on the…
The thermal stability of nanocrystalline (nc) Al has been studied by means of positron lifetime spectroscopy and X-ray diffraction (XRD), prepared by compacting nanoparticles under high pressures. Those nanoparticles were produced by the…
The present study reports on the structure formation in thin epitaxial nickel-aluminum films (Ni1-xAlx; Al atomic fraction x up to x=0.24) grown on MgO(001) substrates by magnetron sputtering. Experimental and computational data demonstrate…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
In film growth on quasicrystalline surfaces, the epitaxy-imposed ordering cannot compete with the stable bulk phases of thick films due to absence of translational order in the structure of the substrate. Energetically, this renders the…
Structural disorder has been shown to enhance and modulate magnetic, electrical, dipolar, electrochemical, and mechanical properties of materials. However, the possibility of obtaining novel optical and optoelectronic properties from…
We investigate the impact of the substrate on the structural properties and the morphology of alkanethiol self-assembled monolayers (SAMs) on gold, using first principles calculations and atomistic molecular dynamics simulations. We…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
We studied the step dynamics during sublimation and growth in the presence of electromigration force acting on the adatoms. In the limit of fast surface diffusion and slow kinetics of atom attachment-detachment at the steps we formulate a…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
We investigate the mobility of structural defects, adatoms, and defect-adatom combinations in self-supporting graphene subjected to keV ion irradiation. In the first scenario, homogeneous irradiation using 20 keV Ar$^+$ ions at a dose of $3…
Transition metal aluminum nitrides are a technologically important class of multifunctional ceramics, however, the HfAlN system remains largely unexplored. We investigate phase stability, nanostructure design, and mechanical behavior of…
The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study of the relevant microscopic processes.…
MAX phases have attracted increased attention due to their unique combination of ceramic and metallic properties. Point-defects are known to play a vital role in the structural, electronic and transport properties of alloys in general and…
Heteroepitaxial structures based on Bi$_{2}$Te$_{3}$-type topological insulators (TIs) exhibit exotic quantum phenomena. For optimal characterization of these phenomena, it is desirable to control the interface structure during film growth…
The effects of substrate treatment, temperature and composition on the surface morphology of Ni-Cr thin films grown on MgO(001) are studied by scanning tunneling microscopy (STM) and atomic force microscopy (AFM). A combination of…