Principal Investigator:
Sandro Jahn
, Institute of Geology and Mineralogy, University of Cologne (Germany)
HPC Platform used:
JUQUEEN of JSC
Local Project ID:
hpo15
Comprehension of processes in the deep Earth’s interior requires knowledge of the structure and properties of geologically relevant materials at high pressures and high temperatures. In this project, first-principles molecular dynamics simulations are employed to complement experimental efforts to study mainly structurally disordered materials under extreme conditions. For instance, in a recent study the structure of SiO2 glass was studied up to pressures of more than 1.5 Mbar. Further, the feasibility of predicting element partitioning between melts from first-principles has been explored.
