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We discuss the electronic origin of the stability of such species as well as their magnetic, vibrational, and optical properties.
We present electronic structure calculations results on Ti, Nb and TiNb model systems seeking for the electronic origin of structural instabilities.
We discuss the electronic origin of the stability of such species as well as assemblies of size selected nanoparticles that have led to the formation of nanowires and nanotubes.
With the discovery of nuclear magnetic resonance, four impressive progresses have taken place, both in experimental techniques and in theoretical approaches aimed at understanding the electronic origin of high-resolution nuclear magnetic resonance parameters.
These data could enlighten the electronic origin of the Ti-Nb phase stability, thus, may contribute to the design of β stabilized low moduli Ti-based alloys suitable for load-bearing biomedical applications.
This study reveals the electronic origin of such influences of solutes on the strength and ductility of Mg and suggests an EWF-based principle or law for selecting appropriate solutes to achieve the optimal combination of strength and ductility for advanced Mg alloys.
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Through Electron-Localization-Function based analyses, we identify the electronic origins of effects of alloying elements on fracture strengths of these interfaces and observe that chemical interactions stemming from electronegativity differences between different atomic species are responsible for the trends in calculated strengths.
We discuss the electronic origins of the possible isostructural decomposition in these materials relevant for hard coatings applications.
Mollinger, S. A., Vandewal, K. & Salleo, A. Microstructural and electronic origins of open-circuit voltage tuning in organic solar cells based on ternary blends.
A systematic theoretical and experimental study concerning the crystallographic structure and electronic properties of Ti-xNb (x < 50 at%) alloys is presented, aiming to enlighten the electronic origins of the β-phase stability which is of high interest for the development of novel β stabilized Ti-based alloys for biomedical applications.
In particular, our phonon measurements and simulations in thermoelectric materials such as PbTe, SnTe, AgSbTe2, or SnSe reveal the atomic and electronic origins of the low thermal conductivity in these and other important thermoelectric materials.
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