X-ray absorption spectroscopy data analysis aided by molecular modelling

PhD n°5


EU mobility rules apply. In principle, applicants can have any nationality and any current residence (although immigration rules apply, favoring
EU applicants). Candidates who have already been awarded a PhD degree are not eligible. In addition, candidates who have already spent more than 12 months in the Italy within the last 3 years are not eligible (unless as part of a procedure for obtaining refugee status under the Geneva Convention).


Research and implement approaches for the analysis of X-ray Absorption Spectroscopy (XAS) data for the experimental investigation of the structure of materials.

The work will build upon and improve existing methods based on molecular modelling for x-ray spectroscopy data analysis, which integrate multiple scattering XAS calculations and Reverse Monte Carlo modelling (RMC).                                                                           

The project will mostly address disordered systems such as oxide and chalcogenide glasses, also under extreme pressure and temperature conditions and hydrogen charged metals of interest for industrial applications.

The specific objectives are:

  • development/implementation of computational strategies and the related codes (exploring also ML methods) to integrate several experimental data-sets (wide/small angle scattering, XAS), ab-initio calculated multiple scattering XAS signals and coordination constraints within the RMC analysis;
  • investigation of specific systems, such as oxide and chalcogenide glasses, also under extreme pressure and temperature. Experiments at synchrotron radiation facilities.
  • in the framework of an intersectoral secondment, explore the capabilities of the approach to investigate local-medium range structure effects on metals charged with hydrogen

Expected Results:

  • development and implementation of data-analysis approaches (and related codes) for XAS analysis based on RMC modelling;
  • validation of the approach on simple molecular systems;
  • investigation of the structure of some prototypical glasses, also under extreme conditions;
  • investigation of changes of the short and medium range structure (phase changes, local distortions…) induced by hydrogen on  steels or tungsten samples charged with hydrogen of interest for industrial applications (H reservoirs, fusion reactors).

Planned secondment(s): 7 months


Univ. Toyama: K. Hatada; M16-M18; to learn the fundamentals of multiple scattering  calculations in X-ray absorption spectroscopy for its implementation in the analysis codes

AALTO: T. Rossi; M20; to learn ML methods and explore integration into modelling


RINA Centro Sviluppo Materiali: E. Zanin; M28, M32-M33; to develop knowledge of the industrial R&D on hydrogen charged steels or tungsten. TEM/SEM characterizations of samples.

Enrolment in Doctoral degree(s):

University of Camerino


Angela Trapananti

PhD n°: PhD n°5
Country: Italy
This job is no longer accepting applications.