News

Unravelling the microscopic structure of materials

XPEC, a project led by Miguel Caro and Dorothea Golze, has been granted 12.5 million hours of computing time to pilot-test CSC's (IT Center for Science) new supercomputer facilities.
XPEC/picture: Dorothea Golze

XPEC will integrate together machine-learning data classification and high-dimensional regression with multilevel quantum chemistry methods (DFT and GW) to create the ultimate predictive tool for computational generation of X-ray spectra.

X-ray spectroscopy is a powerful tool to unravel the microscopic structure of materials, that is, how atoms are arranged at the nanoscale. This experimental technique would in principle allow us to precisely establish the nature of chemical bonding in functional materials and make the link between a material's atomic structure and its performance in real-life applications. This knowledge is of vital importance to optimize the new generation of materials needed for environmentally-friendly technologies, such as clean fuel production and sequestration of atmospheric CO2. Unfortunately, interpretation of X-ray spectra of complex materials is extremely challenging, since signals coming from different atomic environments overlap. The new computational approach developed within the XPEC project will provide an invaluable tool to predict X-ray spectra and interpret existing experimental results.

 

Picture: Dorothea Golze

  • Published:
  • Updated:
Share
URL copied!

Related news

tasaiselle vaalealle pinnalle on muodostettu maailmankartta kahvijauheesta
Cooperation, Research & Art Published:

Circular Design Challenge Competition seeks new solutions

Finnish research organisations are looking to pool resources to create new, sustainable and significant business opportunities in the circular economy.

Matilda Palmu's Exhibition poster
Research & Art Published:

The story of a fabric

Matilda Palmu, who will graduate from the Fashion, Clothing and Textile Design master's programme in autumn 2020, describes her artistic process.
Aalto Summer School on Transportation poster
Research & Art Published:
Designs for a Cooler Planet 2020: Race for the Future
Research & Art Published:

Designs for a Cooler Planet — Helsinki Design Week 2020

Helsinki Design Week at Otaniemi showcases inspiring future designs related to the UN’s Sustainable Development Goal.