Scientific Events

Host: Department Computational Materials Design

Oxides for Energy and Electronics

CM special seminar
Wide-band-gap oxides have many unique properties that make them ideally suited for applications in energy technologies. They are transparent in the visible, but can be doped to near-metallic conductivities, enabling use as contact layers to optoelectronic devices such as solar cells and light-emitting diodes. They can also be used, passively, in energy-efficient window coatings, or actively in smart windows or transparent electronics for displays. When grown as high-quality heterostructures, oxide-based transistors can be used in power electronics that boost the efficiency of power conversion, currently a large source of loss in applications ranging from hybrid cars to data centers. Complex oxides (containing transition metals or rare-earth elements) offer the prospect of revolutionary new electronic devices. I will discuss how cutting-edge first-principles calculations provide key information about materials properties and enable designing new materials combinations for specific applications. [more]
We would like to invite you to participate in our three-days workshop, which will be held in June 21st-24th, 2015 at Reisensburg Castle (Günzburg/Donau, Germany). The workshop brings together renowned scientists from the area of theoretical and experimental grain boundary migration. The aim is to provide a distinguished atmosphere and framework for exchanging the newest ideas and concepts in order to resolve the present challenges in the field. more on http://www.mpie.de/3104106/GB2015 [more]

Hydrogenography: Shedding light on Switchable Metal-hydride Mirrors

CM special seminar
In the search of a truly high-temperature superconductor we tried to metalize dirty (i.e. yttrium doped) hydrogen under high pressure. Shining light during hydrogenation of an yttrium film in a diamond anvil cell was the key ingredient of our discovery of switchable mirrors. Since then the transition from shiny metal to transparent semiconductor or from metal to highly absorbing black has been observed in many hydrides. Even in metals that remain metallic during hydrogenation, the optical changes induced by absorption of hydrogen are easily observable. This opened the way to Hydrogenography, a new high-throughput optical technique to measure optically and simultaneously on thousands of (nano)structured samples, pressure-composition isotherms, enthalpies and entropies of hydride formation. We demonstrated for example that the thermodynamics of hydrogen absorption in Mg/TM (TM: transition metal) (multi)layers can be tuned by engineering suitable elastic constraints or by reducing particle sizes down to 1 nm. Hydrogenography provides also unique possibilities to determine the intrinsic hydrogen permeability of alloys and to explore whether or not observed enthalpy-entropy correlations are phantom effects. Reaction kinetics and catalytic activities, long-range diffusion, switchable metal-hydrides for smart windows, fiber optic H sensors and nanoantennas for active plasmonics are also efficiently investigated with Hydrogenography. [more]

Connecting electrochemical and water simulations

Connecting electrochemical and water simulations
The department “Computational Materials Design” is organizing a workshop about electrochemical and water simulations from April 21-24 at Ringberg Castle (Tegernsee, Germany). The aim is to bring together experts from the area of water simulations, simulations of liquids, coupling of different modeling descriptions and electro-chemistry to discuss possibilities of a systematic development, improvement and optimization of solid-liquid interfaces. [more]

Ab initio description of iron and steel - thermodynamics and kinetics

Ab initio description of iron and steel - thermodynamics and kinetics
The aim of the seminar is to bring together distinguished experts in ab-initio calculations and thermodynamic/kinetic modeling of metals and steels. In particular, the meeting will discuss recent progress in the accurate and efficient modeling of finite-temperature properties/processes and phase transitions. It is the fourth workshop in a series of international meetings devoted to the ab initio description of iron and steel (ADIS). In the workshop various ab initio approaches and thermodynamic/kinetic methods for the modelling of finite-temperature properties/processes and phase transitions will be discussed. In addition more empirical approaches, such as Calphad and Dictra, will be an important topic of the workshop. Key experts in these fields have been invited to give tutorial-like lectures on recent methodological advances and successful applications. The aim of the meeting is the discussion of concepts and exchange of ideas for a combination of these approaches in order to describe engineering materials. A particular (but not exclusive) focus will be on iron, steel and metal alloys. The development of ab initio based thermodynamic tools will be crucial to meet the increasing demand in fabricating novel alloys with tailormade properties such as e.g. light-weight high-strength steels in the car industry. The workshop is part of the activities of the collaborative research centre “Steel – ab initio” (SFB761), which provides most of the financial support. It is devoted to quantum-mechanically guided design of new Fe-based materials, with a particular focus on high-Mn steels. [more]
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