Evidence of Amorphization in Molecular-Dynamics Simulations on Irradiated Intermetallic Nial
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Irradiation is known to lead to a degradation of the mechanical properties of materials. This is particularly crucial in the case of materials that will be used in the future thermonuclear fusion reactor, where extremely high irradiation doses are expected ...
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 ( ...
Molecular dynamics simulations of displacement cascades in aluminium, aluminium-nickel solid solutions and inhomogeneous samples containing amorphous or crystalline Al3Ni precipitates are performed. It is shown that no segregation occurs inside the displac ...
We have investigated the doping mechanism of pentacene with iodine and its impact on the structure and on the electronic properties of single crystals, powders, and thin films in a large range of iodine concentration up to six iodine per pentacene (PEN) mo ...
Cascade damage simulations in a 12 nm nanocrystalline Ni sample are presented. Sinks present in the sample such as grain boundaries and vacancy defects influence the movement of self-interstitial atoms (SIAs). Two temporal mechanisms of SIA activity during ...
In order to perform a molecular dynamics (MD) simulation of the incommensurate crystalline structure hexamethylenetetramine suberate (C6H12N4)(HOOC-(CH2)(6)-COOH), we present in a first step the separate simulations of the crystalline structure of each of ...
We introduce an atomistic model structure of the Si(1 0 0)-SiO2 interface which incorporates atomic-scale information from a variety of experimental probes. The interface model consists of a disordered, topologically perfect oxide network matching the Si s ...
We characterize the transition structure at the Si(100)-SiO2 interface by addressing the inverse ion-scattering problem. We achieve sensitivity to Si displacements at the interface by carrying out ion-scattering measurements in the channeling geometry for ...
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 ...
Large-scale molecular dynamics of cascade production of the primary damage state are performed in fcc nanocrystalline Ni of average grain diameters of 5 and 12 nm. Primary knock-on atom kinetic energies of 5-30 keV are simulated. During the thermal spike p ...