Sökning: "ab initio"

Visar resultat 21 - 25 av 330 avhandlingar innehållade orden ab initio.

  1. 21. Ab initio Investigation of Face-centered cubic High-Entropy Alloys

    Författare :Xun Sun; Levente Vitos; Torbjörn Björkman; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; ab initio; high-entropy alloys; twinning; martensitic transformation; elastic properties; phase stability; Teknisk materialvetenskap; Materials Science and Engineering;

    Sammanfattning : High-entropy alloys (HEAs) represent a special group of solid solutions containing five or more principal elements. The new design strategy has attracted extensive attention from the materials science community. The design and development of HEAs with desired properties have become an important subject in materials science and technology. LÄS MER

  3. 22. Ab initio modeling of xanthate adsorption on ZnS surfaces

    Författare :Pär Hellström; Luleå tekniska universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Scientific Computing; Teknisk-vetenskapliga beräkningar;

    Sammanfattning : Modeling surface adsorption requires systems of hundreds of atoms. To model such systems at an ab initio level successfully, we need to avoid traditional quantum chemical methods. LÄS MER

  4. 23. Ab initio prediction of the mechanical properties of alloys

    Författare :Guisheng Wang; Levente Vitos; Qing-Miao Hu; Douglas Irving; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Industriell ekonomi och organisation; Industrial Engineering and Management;

    Sammanfattning : At the time of the 50th anniversary of the Kohn-Sham method, ab initio calculations based on density functional theory have formed an accurate, efficient, and reliable method to work on the properties of engineering materials. In this thesis, we use the exact muffin-tin orbitals method combined with the coherent-potential approximation to study the mechanical properties of high-technology materials. LÄS MER

  5. 24. Density Functional Theory Calculations of Graphene based Humidity and Carbon Dioxide Sensors

    Författare :Karim Elgammal; Anna Delin; Biplab Sanyal; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT; graphene; sensors; Quantum Espresso; ab-initio; Fysik; Physics;

    Sammanfattning : Graphene has many interesting physical properties which makes it useful for plenty of applications. In this work we investigate the possibility of using graphene as a carbon dioxide and humidity sensor. LÄS MER

  7. 25. ICME guided study of mass transport in production and application of cemented carbides

    Författare :Armin Salmasi; Henrik Larsson; Lars Höglund; Andreas Blomqvist; Joakim Odqvist; John Ågren; José Garcia; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; cemented carbides; non-homogeneous structures; liquid phase migration; ICME; CALPHAD; materials design; viscosity; diffusion; mass transport; thermodynamics; kinetics; ab-initio; Materials Science and Engineering; Teknisk materialvetenskap;

    Sammanfattning : Cemented carbides are metallic composites consisting of a WC hard phase and a ductile binder, usually Co-based, produced by powder metallurgy and sintering. Cemented carbides are an essential part of modern material and manufacturing processes. LÄS MER