Transition structure at the Si(100)-SiO2 interface
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Predicting microstructure evolution of metals under irradiation requires an in depth understanding of the production and properties of point defects and their clusters. Although, analytical descriptions based on the production bias model have recently been ...
Theoretical calculations are performed to study transformations in silica as a function of nonhydrostatic stress. Molecular-dynamics calculations reveal a crystalline-to-crystalline transition from alpha-quartz to a phase with five-coordinated silicon (Si- ...
Interstitial clusters in bcc-Fe and fee-Cu and vacancy clusters in fcc-Cu have been studied by computer simulation using different types of interatomic potentials such as a short-ranged empirical pair potential of Johnson type, short-ranged many-body poten ...
The structure of the Si(100)-SiO2 interface is investigated at the atomic scale by combining Rutherford ion scattering measurements and theoretical modeling. Ion-scattering experiments are performed in the channeling geometry using ion energies between 0.4 ...
The primary damage formation in Mo is investigated using molecular dynamics (MD) simulation with embedded-defect (ED) and embedded-atom method (EAM) interatomic potentials. The former is similar in spirit to the latter but includes an approximate treatment ...
Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first-principles molecular dynamics, we perform a systematic study of the none ...
Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...
We discuss the phase behaviour of spherical hard-core particles, with an attractive potential, as described by a hard-core Yukawa model. The ratio of the range of the attraction to the diameter of the particles is an important control parameter of the prob ...
Implantation of Ni ions into pure aluminium shows the formation of amorphous zones (AZ). Measurements by energy dispersive spectrometry attribute to the amorphous zones at Ni concentration of 25 at.%. These amorphous regions are relatively stable under hea ...
The present thesis focuses on the effect of 5 MeV Ni ion irradiation on the microstructure and the thermomechanical behavior in prestrained (ε∼4%) martensitic Ti-rich NiTi thin films. At this ion energy, damage is limited to a depth of approximately 2 µm ( ...