TYC Masterclass: “Materials Discovery in the 21st century and New solutions to old equations”

Prof Nicola Marzari

École Polytechnique Fédérale de Lausanne (EPFL)

Friday 13th July 2018
Time: 2-5pm
Venue: K0.16, King’s College London
Contact: Jemma Trick
Tel: 02078487951

The first hour will be focused on high throughput research focused around materials discovery. Following that will be a lecture/discussion on 2D materials (focused on the physics of 2D compounds)

1) The power of not thinking: Materials discovery in the 21st century

Quantum-mechanical simulations have become massively used tools for scientific discovery and technological advancement: thanks to their predictive power they can suggest, accelerate, support or even substitute actual physical experiments. This is a far-reaching paradigm shift, replacing the cost- and time-scales of brick-and-mortar facilities, equipment, and personnel with those, very different, of computing engines - aiming at understanding, predicting, or designing the properties and performance of novel or complex materials and devices.

I will briefly highlight the current accomplishments and challenges, outline the current roadmap for materials discovery driven by the convergence of high-performance and high-throughput computing, and I will illustrate its potential with the example of novel two-dimensional and layered materials, displaying promising electronic, optical, or topological properties.


2) The power of thinking: New solutions to old equations

Transport of electricity and heat in bulk materials has been very successully described for many decades using the framework of the full or linearized Boltzmann transport equations - the latter typically very appropriate for crystals excited out of equilibrium by a heat or potential source. We examine here the emergence of correlated transport phenomena in this formalism, with examples then centered around heat transport. First, we show how phonons, traditionally considered the carriers of heat, are remarkably only a high-temperature approximation to exact, well-defined carriers, that we term relaxons.  Second, we show how the effect of boundaries can be understood exactly in terms a friction on the relaxon gas . Last, we show how in all generality the LBTE admits coherent propagating solutions with well defined wavevectors and lifetimes, of which second sound is a special case. In all these cases, hydrodynamic conditions, now understood to be common or possible in the case of hear or electronic transport in many layered or 2D materials, change significantly the traditional picture of the kinetic regime.

If you would like to attend the Masterclass, please email by Friday 6th July.

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