Sökning: "ab initio materialdesign"

Hittade 2 uppsatser innehållade orden ab initio materialdesign.

1. 1. Tuning Photovoltaic Properties of Two-dimensional Molybdenum Disulfide by Alloying: An ab initio study

   Master-uppsats, KTH/Materialvetenskap

   Författare :Mochen Li; [2023]
   Nyckelord :Photovoltaic; Molybdenum disulfide; Absorption coefficient; ab initio material design; Fotovoltaisk; Molybdendisulfid; Absorptionskoefficient; ab initio materialdesign;

   Sammanfattning : Addressing the urgent need for innovative energy solutions amidst increasing environmental concerns, the focus on photovoltaic solar cells is intensifying. Currently limited by the Shockley-Queisser limit, conventional silicon-based solar cells offer a maximum power conversion efficiency of 32%. LÄS MER

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

   Master-uppsats, Linköpings universitet/Teoretisk Fysik

   Författare :Nicholas Sepp Löfgren; [2021]
   Nyckelord :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;

   Sammanfattning : 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). LÄS MER