Sökning: "vasp"
Visar resultat 1 - 5 av 9 uppsatser innehållade ordet vasp.
1. Theoretical investigation of α-iron chromium carbide (α-Fe/Cr7C3) interfaces
Master-uppsats, Malmö universitet/Institutionen för materialvetenskap och tillämpad matematik (MTM)Sammanfattning : This master thesis presents a theoretical investigation of the energy and stability of interfaces in iron-carbide compounds, specifically focusing on the α-Fe/Cr7C3 system. The study aims to fill the gap in knowledge regarding the surface energetics of these interfaces using Density Functional Theory (DFT). LÄS MER
2. High-throughput ab-initio calculation of the elastic constants of alloys with vacancies - Ta0.5Al0.5N1-x and Nb0.5Al0.5N1-x with x = 0.03, 0.05 and 0.10
Master-uppsats, Linköpings universitet/Teoretisk FysikSammanfattning : In today's data-driven society, data holds immense value and is sought after across various domains, including the realm of science. Materials science, in particular, relies heavily on data acquisition and analysis to further advancements in the field. LÄS MER
3. Quantum mechanical modelling and electrochemical stability of sodium based glassy electrolyte for all-solid-state batteries
Kandidat-uppsats, KTH/MaterialvetenskapSammanfattning : Increasing energy demand draws attention to new materials for improving current energy storage technologies. Particular interest is directed at solid state batteries and glass Na3ClO electrolyte is a promising candidate. LÄS MER
4. 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 FysikSammanfattning : 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
5. Decentralised finance and its participants : A multifaceted investigation into a new model of organising around capital and finance
Uppsats för yrkesexamina på avancerad nivå, Uppsala universitet/Juridiska institutionenSammanfattning : .... LÄS MER