Leverhulme Early Career Fellow
Academic Division: Mechanics, Materials and Design
Research group: Materials Engineering
Telephone: +44 1223 7 48582
I develop and apply atomic-scale simulation methods to understand structures, bonding, and properties in complex materials. My work combines the quantum-mechanical "workhorses" of modern-day materials science with novel machine learning (ML) based approaches. Working closely with computational and experimental experts around the world, this leads to previously inaccessible insight into the complex atomic structures of materials for practical applications.
Research highlight: Realistic structure of amorphous matter
Amorphous (non-crystalline) solids are a frontier of current materials research, with manifold applications in solar cells, electronics, or batteries. Still, their atomic-scale structures are often far from fully known, which has hindered progress in the field. Machine learning (ML) based interatomic potentials can provide a way out. We have pioneered such simulations for amorphous silicon (J. Phys. Chem. Lett. 2018), slowly cooled from the melt over millions of simulation steps, and for diamond-like carbon (Phys. Rev. Lett. 2018), simulating the deposition of individual atoms one-by-one, all with accurate ML-based methods.
Research highlight: Machine learning meets crystal-structure prediction
Computational crystal-structure prediction can be used to find unusual materials and new synthesis targets, but these methods normally require computationally expensive quantum-mechanical methods to run. Merging structural searching with the fitting of efficient ML-based interatomic potentials, initially demonstrated for the different forms of boron (Phys. Rev. Lett. 2018), promises to speed up such searches by many orders of magnitude. An application to phosphorus was highlighted at a recent Faraday Discussion, and the method appears promising to search for other materials in the future.
Manufacturing, design and materials
The Department’s research encompasses materials on all length scales, from the atomistic scale to the largest human-made structures. My work focuses on the former: by developing simulation methods for materials modelling, and by exploring how the atomic-scale structures and bonding mechanisms in materials are linked to technologically useful properties.
I am lecturing "Concepts in Physical Chemistry", an introduction to quantum chemistry for third-year undergraduates, in the Department of Chemistry (Natural Sciences Tripos, Part II Chemistry, Course A6).
Volker Deringer (born 1987) studied chemistry at RWTH Aachen University as a scholar of the German Academic Scholarship Foundation, obtaining his diploma (2010) and doctorate (2014) under guidance of Prof. Richard Dronskowski. He joined the Department of Engineering in October 2015 as a Feodor Lynen Fellow (Alexander von Humboldt Foundation), hosted by Prof. Gábor Csányi. He took up his current post as Leverhulme Early Career Fellow and Principal Investigator (Leverhulme Trust and Isaac Newton Trust) in October 2017.