Revisiting the Al/Al?O? interface: Coherent interfaces and misfit accommodation

We study the coherent and semi-coherent Al/?-Al2O3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation...

Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion

Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81...

Chemical interaction of B4C, B, and C with Mo/Si layered structures

To enhance the thermal stability, B4C diffusion barrier layers are often added to Mo/Si multilayer structures for extreme ultraviolet optics. Knowledge about the chemical interaction between B4C and Mo or Si, however is largely lacking. Therefore, the chemical processes during annealing up to 600?°C of a Mo/B4C/Si layered structure have been...

Modeling diffusion and phase transitions by a uniform-acceptance force-bias Monte Carlo method

The uniform-acceptance force-bias Monte Carlo (UFMC) method [G. Dereli, Mol. Simul. 8, 351 (1992)] is a little-used atomistic simulation method that has strong potential as alternative or complementary technique to molecular dynamics (MD). We have applied UFMC to surface diffusion, amorphization, melting, glass transition, and crystallization,...

Defects of ultrathin Cu films on Mo(1 1 0) studied by thermal helium desorption spectrometry

Defects of ultrathin Cu films (3–200 Å) deposited on Mo(1 1 0) at room temperature by e-beam evaporation in ultra-high vacuum are investigated using thermal helium desorption spectrometry. The samples are analysed with both 75 and 1000 eV He+ implantation. Cu films transform into islands on annealing and the temperature of this transformation is...

Freestyle data fitting and global temperatures

The method described here separates signal (trend) from noise in a set of measured bivariate data when there is no mathematical model for that signal. A computer program called spline2 implements the algorithm, which the authors apply to laboratory and realworld example problems.

Defects and morphological changes in nanothin Cu films on polycrystalline Mo analyzed by thermal helium desorption spectrometry

Thermal helium desorption spectrometry (THDS) has been used for the investigation of defects and thermal stability of thin Cu films (5–200?Å) deposited on a polycrystalline Mo substrate in ultrahigh vacuum. These films are metastable at room temperature. On heating, the films transform into islands, giving rise to a relatively broad peak in the...