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Yasmin Ahmed Salem, M.A.
Yasmin Ahmed Salem
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Scientific Events

Scientific Events

Month:

MPIE Seminar

17321 1549460332

Computational Modeling of Moving Boundary Problems

The focus of this presentation is on computational methods for moving boundary/interface problems and its applications including fracture, fluid structure interaction, inverse analysis and topology optimization. First, two computational methods for dynamic fracture will be presented, i.e. the cracking particles method (CPM) and dual-horizon peridynamics (DH-PD). These methods do neither require a representation of the crack surface and associated complex crack tracking algorithms nor criteria for crack branching and crack interactions. They also do not need to distinguish between crack nucleation and crack propagation. Complex discrete fracture patterns are the natural outcome of the simulation. The performance of these methods will be demonstrated by several benchmark problems for non-linear quasi-brittle dynamic fracture and adiabatic shear bands. Subsequently, a local partition of unity-enriched meshfree method for non-linear fracture in thin shells -- based on Kirchhoff-Love theory -- exploiting the higher order continuity of the meshfree approximation will be presented. The method does not require rotational degrees of freedom and the discretization of the director field. This also drastically simplifies the enrichment strategy accounting for the crack kinematics. Based on the meshfree thin shell formulation, an immersed particle method (IPM) for modeling fracturing thin-structures due to fluid-structure interaction is proposed. The key feature of this method is that it does not require any modifications when the structure fails and allows fluid to flow through the openings between crack surfaces naturally.The last part of the presentation focuses on inverse analysis and topology optimization with focus on computational materials design of piezoelectric/flexoelectric nanostructures and topological insulators. In the first application of piezo/flexoelectricity, we use isogeometric basis functions (NURBS or RHT-splines) in combination with level sets since C1 continuity is required for the numerical solution of the flexoelectric problem. Hence, only the electric potential and the displacement field is discretized avoiding the need of a complex mixed formulation. The level set method will be used to implicitly describe the topology of the structure. In order to update the level set function, a stabilized Hamilton-Jacobi equation is solved and an adjoint method is employed in order to determine the velocity normal to the interface of the voids/inclusions, which is related to the sensitivity of the objective function to variations in the material properties over the domain. The formulation will be presented for continua though results will also be shown for thin plates. The method will be extended to composites consisting of flexible inclusions with poor flexoelectric constants. Nonetheless, it will be shown that adding these flexible inclusions will result in a drastic increase in the energy conversion factor of the optimized flexoelectric nanostructures. In the second application, we propose a computational methodology to perform inverse design of quantum spin hall effect (QSHE)-based phononic topological insulators. We first obtain two-fold degeneracy, or a Dirac cone, in the bandstructure using a level set- based topology optimization approach. Subsequently, four-fold degeneracy, or a double Dirac cone, is obtained by using zone folding, after breaking of translational symmetry, which mimics the effect of strong spin-orbit coupling and which breaks the four-fold degeneracy resulting in a bandgap, is applied. We use the approach to perform inverse design of hexagonal unit cells of C6 and C3 symmetry. The numerical examples show that a topological domain wall with two variations of the designed metamaterials exhibit topologically protected interfacial wave propagation, and also demonstrate that larger topologically- protected bandgaps may be obtained with unit cells based on C3 symmetry. [more]

17498 1548412926

Nanoscale thermodynamics at complex oxide surfaces and interfaces for application in electronics, sensing, and energy conversion

Perovskite oxides exhibit a plethora of fascinating electronic material properties covering an exceptionally wide range of phenomena in solid state and surface physics. This has led to tremendous efforts to functionalize these materials in applications for energy technology, gas sensing, and electronics. Layered in an atomically defined epitaxial heterostructures and superlattices, diverse properties of perovskites can be combined on the nanoscale level. In such structures, even new functionality can arise at interfaces of layered materials, exhibiting properties that are absent in the bare bulk materials. In our approach, we utilize atomically-defined layer growth to obtain desired material properties. However, on top of that, we employ thermodynamic engineering of crystal defects as a unique approach to functionalize material properties at surfaces and interfaces: Even at material synthesis conditions close to perfection, device properties are often determined by imperfection, hence, by lattice disorder and crystal defects. As we discuss, we can intentionally control defect structure in nanoscale devices, by developing and utilizing thermodynamic routes to trigger surface and interface reactions in confined systems. While historically defects were seen as something to be avoided, a change of paradigm is required in the field of complex oxides today: In these materials, we can promote functionality, such as metallicity in nominally insulating compounds, by atomic defect-management. Therefore, rather than avoiding defect formation, it is an essential necessity to control and to utilize defect formation in oxides on the nanoscale. Here, we discuss fundamental aspects of lattice disorder effects in bulk oxides, and elaborate the special character of defect formation in thin films, surfaces and interfaces. Focusing on SrTiO3 as a perovskite model system, we will crosslink fundamental perspectives on lattice disorder to actual applications, addressing different examples, such as resistive switching memories, high-mobility electron gases and induced magnetism, oxygen sensors, and electro-catalysts. [more]

Seminar Talk

17274 1547029112

Phase Transitions in Non-Equilibrium Metallic Systems

Nearly all classes of materials show non-equilibrium phase transitions and the first technological use of quenching metals for designing properties is documented as ~800 BC. However, the decomposition towards equilibrium is still difficult to understand due to the strong non-equilibrium kinetics. Two examples are discussed: First the decomposition of a quenched super saturated solid solution and second the decomposition of a quenched metallic melt. In the first example the technological important AlMgSi alloys are addressed. Low temperature solute clustering, its implications on aging and the effect of trace elements are discussed. Moreover, it is shown which physical pre-requisites need to be fulfilled to modify diffusion by orders of magnitude and to examine a “diffusion on demand” concept. In the second example the first solid–solid transition via melting in a metal, detected upon the decomposition of a metallic glass, is demonstrated. The transformation path is discussed under its thermodynamic and kinetic prerequisites. Moreover, the capabilities of the applied novel technique of fast scanning calorimetry is addressed. Finally, it is outlined how this technique links the two examples via its potential for in-situ measuring the non-equilibrium vacancy evolution. [more]

MPIE Colloquium

16204 1542817054

Hydrogen storage in single metal nanocrystals

[more]

Atomic Electron Tomography Using Coherent and Incoherent Imaging in (Scanning) Transmission Electron Microscopy

Metal and Alloy Nanoparticles from Ultrafast, Scalable, Continuous Synthesis and their Downstream Integration in Catalysis and Additive Manufacturing

15370 1537273881

Metal and Alloy Nanoparticles from Ultrafast, Scalable, Continuous Synthesis and their Downstream Integration in Catalysis and Additive Manufacturing

[more]

15501 1537785220

Exploring Surface Interactions at the Molecular Scale in Tribological Applications Exploring Surface Interactions at the Molecular Scale in Tribological Applications

In this talk the contribution of molecular simulations and in particular non-equilibrium molecular dynamics (NEMD) modelling techniques providing unique insights into the nanoscale behaviour of lubricants is discussed. NEMD has progressed from a tool to corroborate theories of the liquid state to an instrument that can directly evaluate important fluid properties, and is now moving towards a potential design tool in tribology. The key methodological advances which have allowed this evolution will be highlighted. This will be followed by a summary of bulk and confined NEMD simulations of liquid lubricants and lubricant additives, as they have progressed from simple atomic fluids to ever more complex, realistic molecules. Confined NEMD simulations have revolutionised our fundamental understanding of the behaviour of very thin lubricant films between solid surfaces. This includes the density and viscosity inhomogeneities in confined films, as well as important tribological phenomena such as stick-slip and boundary slip. It is also being increasingly employed to study shear localisation behaviour in thicker films subjected to high pressures.The inclusion of chemical reactivity for additives and their adsorption to metal surfaces and oxides will be also discussed with examples given of how Density Functional Theory (DFT) calculations can be used to provide further insight when the focus is on the physics and chemistry that governs film formation. Coupling between molecular and continuum simulation methods for large systems will also be briefly discussed. [more]

 
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