Prof. Sandro Scandolo will give a talk on his research in computation modeling of materials at extreme conditions of pressure and temperature. 

The talk follows up the lecture given by Natasa Stojic, ICTP, giving an overview of computational materials science and ab initio methods on June 25th.

Abstract of Prof. Scandolo's talk:


Buried more than 5,000 km deep, the Earth's inner core is
still largely unknown. Thanks to seismic data, we know its density and
pressure, and we know that it is a solid composed mainly of iron. But we
don't know its temperature, its crystal structure, and why transverse
(so-called shear) seismic waves propagate so slowly. Despite recent
advances, it is still impossible to reproduce the pressure and
temperature conditions of the Earth's center in a controlled way in the
laboratory. First-principles atomistic simulations have provided useful
insights, but they are limited to simulation cells containing only a few
hundred atoms. Using “deep learning” techniques, we were able to extend
the size of the simulation cells to millions of atoms, while maintaining
“chemical” accuracy in describing the interactions between atoms [1].
Large-scale simulations indicate that the inner core could be composed
of a cubic (bcc) alloy of iron and silicon. This Fe-based solid solution
reproduces geophysical and seismic data better than any structure
hypothesized so far [2,3], and opens new horizons in our understanding
of the deepest layers of the Earth.

[1] Z. Li, S. Scandolo, Physical Review B 109, 184108 (2024); Computer
Physics Communications 304, 109307 (2024)
[2] Z. Li, S. Scandolo, Geophysical Research Letters 51, e2024GL110357
(2024)
[3] Z. Li, S. Scandolo, Nature Communications, in press (2025)