Sökning: "lammps"

Hittade 4 uppsatser innehållade ordet lammps.

  1. 1. Modelling of nanometric cutting in metals using MD simulations

    Magister-uppsats, Lunds universitet/Mekanik

    Författare :Damien Gautier; [2022]
    Nyckelord :Nanometric cutting; Molecular Dynamics; Technology and Engineering;

    Sammanfattning : This master thesis project has been done within the Mechanics department of Lunds Tekniska Högskola (LTH). It studies the nanometric cutting process of a single crystal copper workpiece by a cubic diamond tool using Molecular Dynamics (MD) simulations on the software LAMMPS. LÄS MER

  3. 2. Optimization of VASP simulations relating toradiation damage in materials

    Kandidat-uppsats, KTH/Skolan för teknikvetenskap (SCI)

    Författare :Daniel Karlsson; Amanda Salvolainen Rasmussen; [2017]
    Nyckelord :;

    Sammanfattning : One of the challenges with nuclear reactors is choosing materials that can endure intense levels of radiation. When irradiating a material, the atoms starts a process of ballistic collisions, but it can also lead to radioactive decay or transmutation of the material. LÄS MER

  4. 3. Studying Atomic Vibrations by Transmission Electron Microscopy

    Kandidat-uppsats, Uppsala universitet/Materialteori

    Författare :Sebastian Cardoch; [2016]
    Nyckelord :graphene; lammps; molecular dynamic simulations; phonon dispersion; airebo; empirical potential function; carbon isotopes; vibrations; vibrational properties; tem; transmission electron microscopy; msd; mean square displacement; phonons;

    Sammanfattning : We employ the empirical potential function Airebo to computationally model free-standing Carbon-12 graphene in a classical setting. Our objective is to measure the mean square displacement (MSD) of atoms in the system for different average temperatures and Carbon-13 isotope concentrations. LÄS MER

  5. 4. Molecular Dynamics of the Adsorption of Organic Molecules on Organic Substrates

    Master-uppsats, Institutionen för fysik, kemi och biologi; Tekniska högskolan

    Författare :Patrik Åkesson; [2013]
    Nyckelord :Molecular Dynamics; Empirical Force Field; Computational Physics; Material Science; Simulated Annealing; Organic Molecules; Sexiphenyl; Sexithiophene; LAMMPS; CHARMM; Molekyldynamik; Empiriska kraftfält; Beräkningsfysik; Materialvetenskap; Organiska molekyler; Sexifenyl; Sexitiofen; LAMMPS; CHARMM;

    Sammanfattning : A great interest has been shown for self-assembled organic nano-structures that can be used in a variety of optoelectronic applications, from element detection to home electronics. It is known from experimental research that sexiphenyl (6P) grown on muscovite mica substrate form uniaxially self-assembled nanofibers which together with sexithiophene (6T) deposited on top gives the possibility to tune their polarized emission. LÄS MER