Using Machine Learning to Develop a Quantum-Accurate Inter-Atomic Potential for Large Scale Molecular Dynamics Simulations of Iron under Earth’s Core Conditions

University essay from KTH/Fysik

Abstract: Measurements of iron at extreme pressures do not agree on the melting temperature for conditions comparable with those believed to hold at Earth's core. To attempt to determine the stability of relevant lattices, simulations involving a huge amount of particles are needed. In this thesis, a machine learned model is trained to yield results from density functional theory. Different machine learning models are compared. The trained model is then used in molecular dynamics simulations of relevant lattices at a scale too large for density functional theory.

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