Related papers: ReaxFF Reactive Force Field Development for Cu/Si …
We have parameterized a reactive force field (ReaxFF) for lithium aluminum silicates using density functional theory (DFT) calculations of structural properties of a number of bulk phase oxides, silicates, and aluminates, as well as of…
Layered transition metal dichalcogenides are emerging as key materials in nanoelectronics and energy applications. Predictive models to understand their growth, thermomechanical properties and interactions with metals are needed in order to…
The interface between NiCr alloys and FLiNaK molten salt exhibits complex corrosion behavior, mainly driven by intricate chemical interactions involving Cr and F$\mathrm{^-}$ ions. Understanding these dynamic reactions is crucial for…
The early stage of the reactive interdiffusion in the Cu-Al system was investigated at 350 {\textdegree}C and 300 {\textdegree}C thanks to in-situ transmission electron microscopy. A special care was given to find conditions where the…
Fracture material is seriously problem in daily life, and it has connection with mechanical properties itself. The mechanical properties is belief depend on dislocation movement and crack propagation in the crystal. Information about this…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Interactions between rhenium impurities in silicon are investigated by means of the density functional theory (DFT) and the DFT+U scheme. All couplings between impurities are ferromagnetic except the Re-Re dimers which in the DFT method are…
The damage mechanisms and load redistribution of high strength TC17 titanium alloy/unidirectional SiC fibre composite (fibre diameter = 100 $\mu$m) under high temperature (350 {\deg}C) fatigue cycling have been investigated in situ using…
The mechanical properties of Cu-Ti alloys have been characterized extensively through experimental studies. However, a detailed understanding of why the strength of Cu increases after a small fraction of Ti atoms is added to the alloy is…
Halide perovskites make efficient solar cells due to their exceptional optoelectronic properties, but suffer from several stability issues. The characterization of the degradation processes is challenging because of the limitations in the…
Combined gold and silicon nano-system has spurred tremendous interest in the scientific community due to its application in different metal-semiconductor electronic devices and solar driven water splitting cells. Silicon, fabricated on gold…
Self-sputtering of copper under high electric fields is considered to contribute to plasma buildup during a vacuum breakdown event frequently observed near metal surfaces, even in ultra high vacuum condition in different electric devices.…
The Fe-Cu system has attracted much attention over the last several decades due to its technological importance as a model alloy for Cu steels. In spite of these efforts several aspects of its phase diagram remain unexplained. Here we use…
Self-diffusion and impurity diffusion both play crucial roles in the fabrication of semiconductor nanostructures with high surface-to-volume ratios. However, experimental studies of bulk-surface reactions of point defects in semiconductors…
In the Cu Cr system, the formation of supersaturated solid solutions can be obtained by severe plastic deformation. Energy dispersive synchrotron diffraction measurements on as deformed Cu Cr samples as a function of the applied strain…
Experiments have been conducted in the DIII-D tokamak to explore the in-situ growth of silicon-rich layers as a potential technique for real-time replenishment of surface coatings on plasma-facing components (PFCs) during steady-state…
Using x-ray powder diffraction technique at various temperatures and applied magnetic fields, we have studied the magnetostructural properties of Ce(Fe0.95Si0.05)2. The x-ray diffraction data establish quantitative relationships between…
We studied the surface properties of Ga-Cu based liquid metal alloys, a promising material system for supported catalytically active liquid metal solutions (SCALMS). The impact of Cu dilution in the (liquid) Ga matrix is in-detail…
(Abridged, full abstract available in the text) The main goal of the study presented in this thesis was to perform in-situ investigations on deformation structures in plastically deformed polycrystalline copper at low degrees (<5%) of…
We present a detailed study of the phase diagram of copper intercalated TiSe$_2$ single crystals, combining local Hall-probe magnetometry, tunnel diode oscillator technique (TDO), specific-heat, and angle-resolved photoemission spectroscopy…