Essays about: "interatomic potential"

Found 3 essays containing the words interatomic potential.

  1. 1. Accelerating bulk material property prediction using machine learning potentials for molecular dynamics : predicting physical properties of bulk Aluminium and Silicon

    University essay from Linköpings universitet/Teoretisk Fysik

    Author : Nicholas Sepp Löfgren; [2021]
    Keywords : machine learning; moment tensor potential; kernel ridge regression; molecular dynamics; density functional theory; materials science; data-driven materials design; maskininlärning; molekylärdynamik; täthetsfunktionalteori; materialvetenskap; datadriven materialdesign;

    Abstract : In this project machine learning (ML) interatomic potentials are trained and used in molecular dynamics (MD) simulations to predict the physical properties of total energy, mean squared displacement (MSD) and specific heat capacity for systems of bulk Aluminium and Silicon. The interatomic potentials investigated are potentials trained using the ML models kernel ridge regression (KRR) and moment tensor potentials (MTPs). READ MORE

  3. 2. Development of an interatomic potential for the study of the thermodynamic properties of oxide coumpounds containing americium

    University essay from KTH/Fysik

    Author : Simon Orlat; [2021]
    Keywords : ;

    Abstract : For the purpose of americium recycling, the effect of americium content on the nuclear fuel behaviour needs to be investigated. Atomic scale simulations and classical molecular dynamic simulations provide a tool of choice for the study of thermophysical properties of the nuclear fuel. READ MORE

  4. 3. Electrostatic forces on a CO molecule : Simulating an AFM image

    University essay from Linnéuniversitetet/Institutionen för fysik och elektroteknik (IFE)

    Author : Alexandra Wadensjö; [2018]
    Keywords : AFM; electrostatic; electrostatic forces; CO molecule; dipole potential;

    Abstract :     In atomic force microscopy (AFM), the measured force between tip and substrate is used to produce images with subatomic resolution. In this thesis, plausible electrostatic interactions between tip-substrate is studied and compared with the experimental results in the report Vibrations of a molecule in an external force field by Okabayashi et al. READ MORE