Essays about: "AIMD"

Found 5 essays containing the word AIMD.

  1. 1. Modelling Magnetism of hcp Iron under Earth’s Inner Core Conditions : Based on first-principle DFT calculations and Machine Learning

    University essay from Linköpings universitet/Teoretisk Fysik

    Author : Linda Le; [2022]
    Keywords : Machine learning; Earth’s Inner Core; hcp Iron; Electronic structure magnetism; Density functional Theory; Local magnetic moments; Ab initio molecular dynamics; ASD-AIMD-MLLSF simulation;

    Abstract : The structure of Earth’s core remains largely a mystery. The solid inner core is believed to exist in extreme pressure and temperature conditions comparable to 300 GPa and 6000 K and consists mainly of iron, Fe. READ MORE

  3. 2. Accelerating longitudinal spinfluctuation theory for iron at high temperature using a machine learning method

    University essay from Linköpings universitet/Teoretisk Fysik

    Author : Marian Arale Brännvall; [2020]
    Keywords : Machine learning; longitudinal spin fluctuations; kernel ridge regression;

    Abstract : In the development of materials, the understanding of their properties is crucial. For magnetic materials, magnetism is an apparent property that needs to be accounted for. There are multiple factors explaining the phenomenon of magnetism, one being the effect of vibrations of the atoms on longitudinal spin fluctuations. READ MORE

  4. 3. CONGESTION-CONTROLLED AUTOTUNING OF OPENMP PROGRAMS

    University essay from Umeå universitet/Institutionen för datavetenskap

    Author : Klas af Geijerstam; [2019]
    Keywords : ;

    Abstract : Parallelisation is becoming more and more important as the single core performance increase is stagnating while the amount of cores is increasing with every new generation of hardware. ŒThe traditional approach of manual parallelisation has an alternative in parallel frameworks, such as OpenMP, which can simplify the creation of parallel code. READ MORE

  5. 4. Titanium vacancy diffusion in TiN via non-equilibrium ab initio molecular dynamics

    University essay from Linköpings universitet/Teoretisk Fysik

    Author : Davide Gambino; [2016]
    Keywords : Titanium nitride; Ti monovacancy migration; Non-equilibrium ab initio molecular dynamics; Color diffusion algorithm; Statistics for stochastic events;

    Abstract : Transition metal nitrides (TMNs) refractory ceramic materials are  widely employed as wear-resistant protective coatings in industrial machining as well as diffusion barriers inhibiting migration of metal impurities from the interconnects to the semiconducting region of electronic devices. TiN is the prototype of this class of materials and the most studied among TMNs. READ MORE

  6. 5. Diffusion in the liquid Co binder of cemented carbides: Ab initio molecular dynamics and DICTRA simulations

    University essay from KTH/Materialvetenskap

    Author : Martin Walbrühl; [2014]
    Keywords : Ab initio; molecular dynamics; AIMD; DICTRA; cemented carbides; hardmetals; diffusion; liquid Co; cobalt; binder phase;

    Abstract : A fundamental quantum mechanical modelling approach is used for calculating liquid diffusion parameters in cemented carbides. Up to now, no detailed description of diffusion for alloying elements in a liquid Co matrix is available. READ MORE