Scientific Events

The Search For Charge Density Based Structure-Property Relationships

The Search For Charge Density Based Structure-Property Relationships

Unraveling the mysteries of faculty applications (in the US)

Unraveling the mysteries of faculty applications (in the US)
The application process for tenure-track university faculty positions in the US is often opaque and unclear. Job listings can be broad and vague and are sometimes difficult to find; clear guidelines for cover letters, research statements, and CVs are non-existent; interview formats vary drastically between departments, even in the same university or college. But fear not! All of these obstacles are surmountable, with sufficient preparation, of course. This talk will attempt to elucidate many of the aspects of the application process. Topics that will be covered include: a brief overview of the American university structure, job responsibilities of a tenure-track professor, how to find job listings, how to determine which universities and departments to apply to, and tips for applying, interviewing, and negotiating. [more]

Investigation of Nanostructural Materials by means of X-Ray Powder Diffraction

Investigation of Nanostructural Materials by means of X-Ray Powder Diffraction
Nanostructured materials represent a well-established part of nanoscience today due to their tunable electrical, optical, magnetic and catalytic properties, and their potential in nanomedicine. There are some common techniques used for the investigation of nanomaterials, e.g. light scattering (DLS and NTA), scanning and transmission electron microscopy (SEM and TEM), fluorescence and IR spectroscopy and many others. X-ray powder diffraction (PXRD) with different geometrical setups is a complementary non-destructive technique for the determination of crystallographic and size-related properties of nanostructured materials. Here, some examples of PXRD measurements in different applications with the use of Rietveld analysis, including size-specific data obtained from colloid-chemical analysis, transmission and scanning electron microscopy will be presented. Several scientific questions will be addressed, like: - How can crystallite size, residual stress and texture be determined for nanostructured materials? - How is it possible to investigate a thin coating of nanomaterials? - Which advantages does a characterization of samples in temperature chamber offer? It will be shown that the non-destructive X-ray method is well suited to describe not only the crystallographic properties of nanostructural materials, but also their size, shape and inner structure with a possible atomic substitution as well as their “nano”-orientation on the surface. All these scientific answers can be received by the use of different X-ray diffractometers such Bruker D8 Advance and Panalytical Empyrean available at the facility for X-ray Diffraction of the University of Duisburg-Essen. [more]

Predicting solute segregation kinetics and properties in binary alloys from a dynamical variational gaussian model

Predicting solute segregation kinetics and properties in binary alloys from a dynamical variational gaussian model
The thermodynamics and kinetics of solute segregation in crystals is important for controlling microstructure and properties. Prime examples are the effects of solute drag on interface migration and of static strain aging on the yield stress. A fully quantitative prediction of solute segregation is difficult, however, due to the spatially varying solute-defect binding energies that are atomic in origin. Moreover, as solute segregation enhances (locally) the solute concentration, dilute approximations for the underlying thermodynamics and kinetics become questionable. We present a dynamical version of the variational gaussian method for binary alloys [1] and illustrate its potential for select problems involving solute segregation including static strain aging in Al-Mg alloys [2]. Our model adapts the recently proposed Diffusive Molecular Dynamics (DMD) model for vacancy diffusion in crystals where a phonon- free description of solids is coupled with statistical averaging over various configurations to allow for the efficient calculation of free energies. In the alloy version of the model, the free energy is minimized by optimizing the atomic positions and vibrational amplitudes while relaxational dynamics are used to evolve the solute concentration field based on the local energy landscape. We show that this model successfully describes solute redistribution over diffusive timescales. In contrast to traditional continuum diffusion treatments, atomistic effects are automatically accounted for, and full kinetic pathways of the evolution of material properties are revealed in addition to the equilibrium properties. [1] E. Dontsova, J. Rottler, C. W. Sinclair, Phys. Rev. B 90, 174102 (2014) [2] E. Dontsova, J. Rottler, C. W. Sinclair, Phys. Rev. B 91, 224103 (2015) [more]

Doping Induced Properties of Nanocrystalline CVD Diamond Films and Particles

MPIE Colloquium

Microstructures and Mechanical Behavior of FeNiMnAl(Cr) Alloys

FeNiMnAl alloys show a wide range of microstructures and mechanical properties, but have been little explored. Studies on four different types of microstructures in this alloy system will beoutlined: 1) ultrafine microstructures (5-50 nm), present in Fe30Ni20Mn20Al30,Fe25Ni25Mn20Al30 and Fe35Ni15Mn25Al25,which consist of (Fe, Mn)-rich B2-ordered (ordered b.c.c.) and (Ni, Al)-rich L21-ordered (Heusler) phases, and in Fe30Ni20Mn25Al25,which consist of (Ni, Al)-rich B2 and (Fe, Mn)-rich b.c.c. phases, with the phases aligned along <100>; 2) fine microstructures (50-70 nm), present in Fe30Ni20Mn30Al20, Fe25Ni25Mn30Al20, and Fe28Ni18Mn33Al21, which consist of alternating (Fe,Mn)-rich f.c.c and (Ni, Al)-rich B2-ordered plates with an orientation relationship close to f.c.c.(002)//B2(002); f.c.c.(011)//B2(001); 3) coarser (0.5-1.5µm) lamellar microstructures observed in alloys with a lower aluminum content, such as Fe30Ni20Mn35Al15, that consistof alternating (Fe,Mn)-rich f.c.c and (Ni, Al)-rich B2-ordered phases with a Kurdjumov-Sachs orientation relationship between the phases; and 4) high-entropy Fe40.4Ni11.3Mn34.8Al7.5Cr6alloys. The microstructures and mechanical properties in these alloys have been determined as a function of annealing time, testing temperature and strainrate.  Some of the unusual mechanical behavior that has been observed will be emphasized. This research was supported by the US Department of Energy (DOE), Office of Basic Energy Sciences (grant DE-FG02-07ER46392). [more]
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