Materials theory

Materials theory

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Research activity

Recent developments in computer hardware and computational algorithms have made it possible to study the electronic structure and dynamics of systems with up to several thousand atoms. Furthermore, Monte Carlo and Molecular Dynamics simulations using classical and Machine Learning-based force fields expand both time and length scales, enabling microsecond simulations of systems with up to millions of atoms when combined with high-performance computing and appropriate coarse-graining techniques. This means that high-accuracy simulations are now possible to support the experimental work done with materials science (alloys, surfaces), nanodevices (nanowires, nanodots), biomolecules (proteins, enzymes, pharmaceuticals), as well as with macromolecules important in the chemical industry (polymers, dendrimers, supermolecules).

A remaining challenge is to identify the right method and machinery for a specific problem so that scientifically meaningful simulations can be performed in a reasonable time.

 

Simulations at the atomistic scale

The materials theory group performs simulations at the atomistic scale using both electronic structure calculations (DFT) and classical molecular mechanics (MM). The general objective of our research is to study the detailed atomic structure of a system and its function through electronic-based calculations. We also employ brute force Molecular Dynamics (MD), Monte Carlo (MC), and advanced sampling techniques to study the behavior of complex materials, as well as mechanistic aspects of rare events mechanistic and related phenomena. The group carries out method development for the Cluster Expansion formalism, Monte Carlo simulations, and tight-binding approaches. Furthermore, we develop simulation tools based on machine learning algorithms and link these with data mining.

The problems of interest involve current technological applications in the fields of electronics, materials science, chemistry, and biochemistry.

 

Main topics

  • NTNU Digital Transformation project AllDesign: Intermetallic alloys (especially aluminum) and precipitation mechanisms; multiscale modeling and rational alloy development
  • Amorphous semiconductor materials in nonvolatile memory applications, especially chalcogenide alloys (DVD-RAM, DVD-RW, Blu-ray Disc, Phase-change RAM, Conductive-bridging RAM)
  • Glasses in general: Novel oxide-based materials, chalcogens, pnictides, etc.
  • Noble metal nanoparticles (Au, Ag, Pt, Pd) with various coatings and environments (surface, solution and biological environment)
  • H2020-NMP project CritCat: Size-selected metal clusters as replacements of the Platinum Group Metals in heterogeneous and electrocatalysis (hydrogen energy, CO2 chemistry)
  • Amorphous physics and rheology of Non-Newtonian materials.
  • Methane Hydrates and Metal-Organic Framework.
  • Supramolecular self-assembly.
  • Bubbles cavitation in Sonication conditions.

 

Raffaela Cabriolu is the Leader of the Gemini Centre for COmputational multi-Scale materials societY (COSY) and of the Norwegian Icelandic Consortium CECAM (NIC_CECAM)