Commission on High Pressure

MS 40 Computational crystallography applied to extreme conditions

26 August - Afternoon Session - Leonardo da Vinci Hall

Chair: Alessandro Pavese

M. Catti
Structural Paths for the High-Pressure Phase Transitions of AgI

T. Ogitsu, G. Galli, F. Gygi
The Fifth Element in the Periodic Table, Boron: Do We Know the Ground State Structure?

S. Scandolo
Oxides under Pressure: from Densified Silica to the Rheology of the Earth's Mantle

A Oganov, S. Ono, R. Martonak, A. Laio, P. Raiteri, M. Parrinello
Novel High-pressure Phases: Theory and Experiment

Two reasons have motivated the organization of MS 40: (1) the increasing need to provide experimental measurements at extreme conditions with a support to interpretation based on modelling; (2) the advances in the last decade made by computational methods for condensed matter, which have reached such a level of reliability as to make these techniques a guide to novel experimental sceneries.

The lectures, all high-level, have raised remarkable interest, attracting a numerous audience, and have provided coverage for those striking aspects which whoever is dealing with computer simulations at extreme conditions must face with. In particular:

M Catti delivered a quantum description of multi-step P-triggered phase transition mechanisms;

T Ogitsu discussed the state-of-the-art in simulating the energetics of many-body systems;

S Scandolo presented interdisciplinary results relevant to the study of the interiors of the Earth by molecular dynamics, ranging from rheology to solid state matter;

A Oganov gave a depiction of the deep links between theory and experiments, and of how the outermost border of computer simulation science is pushing farther and farther, approaching the possibility of ab-initio predicting a structure with a given composition in equilibrium at P-T conditions.

I wish also to stress how the invited speakers strove to provide lectures that, though ‘’specialist’’, yet have been delivered in such a way as to be accessible to a vast and heterogeneous audience.

Altogether, I deem that MS 40 has struck as hopefully expected to, and for this result a warm thank is owed to the speakers.

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