Essays about: "VASP"

Showing result 1 - 5 of 8 essays containing the word VASP.

  1. 1. Theoretical investigation of α-iron chromium carbide (α-Fe/Cr7C3) interfaces

    University essay from Malmö universitet/Institutionen för materialvetenskap och tillämpad matematik (MTM)

    Author : Hussein Al-Hussein; [2023]
    Keywords : Alpha-iron; Chromium carbide; Cr7C3; Fe; Theoretical investigation; Orthorhombic; X-ray diffraction pattern; XRD; VASP; VESTA; Body-centered-cubic; Ferrite; Density functional theory; DFT; Surface relaxation; Simulation; Calculation; Energy relaxation; Slab models; Coherency; Surface energy; Interfacial energy; Alfa-järn; Kromkarbid; Cr7C3; Fe; Teoretisk undersökning; Ortorombisk; Röntgendiffraktion; XRD; VASP; VESTA; Ytenergi; Koherent; Simulering; Beräkning; Järnkarbid; DFT; Täthetsfunktionalanalys;

    Abstract : 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). READ MORE

  3. 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

    University essay from Linköpings universitet/Teoretisk Fysik

    Author : Sadeq Hassani; [2023]
    Keywords : Vacancy concentration; Structural properties; Mechanical properties; High-throughput calculations; TaAlN; NbAlN;

    Abstract : 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. READ MORE

  4. 3. Quantum mechanical modelling and electrochemical stability of sodium based glassy electrolyte for all-solid-state batteries

    University essay from KTH/Materialvetenskap

    Author : Carolina Falk; Linnéa Johansson; [2022]
    Keywords : Quantum mechanical modelling; solid state batteries; solid electrolyte; glassy electrolyte; density functional theory; electrochemical stability; Kvantmekanisk modellering; solida batterier; fast elektrolyt; elektrokemisk stabilitet;

    Abstract : 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. READ MORE

  5. 4. 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

  6. 5. Decentralised finance and its participants : A multifaceted investigation into a new model of organising around capital and finance

    University essay from Uppsala universitet/Juridiska institutionen

    Author : Erik Danielsson; [2021]
    Keywords : DeFi; associations; company law; crypto; cryptocurrency; bitcoin; ethereum; Uniswap; MakerDAO; DAO; Decentralisation; DLT; Blockchain; Dai; UNI; MKR; Liquidity; smart contracts; protocol; EU; Sweden; USA; America; FATF; VASP; CASP; Virtual assets;

    Abstract : .... READ MORE