Sökning: "crystal structure prediction"

Visar resultat 21 - 25 av 31 avhandlingar innehållade orden crystal structure prediction.

  1. 21. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials

    Författare :Qiong Zhang; Hans Ågren; Robert J. Woods; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics simulation; carbohydrate; cellulose; xyloglucan; cyclodextrin; Molecular biology; Molekylärbiologi;

    Sammanfattning : The present thesis honors contemporary molecular dynamics simulation methodologies which provide powerful means to predict data, interpret observations and widen our understanding of the dynamics, structures and interactions of carbohydrate systems. With this as starting point my thesis work embarked on several cutting edge problems summarized as follows. LÄS MER

  3. 22. Ab initio atomistic simulation of metals and multicomponent alloys

    Författare :Fuyang Tian; Levente Vitos; Kalevi Kokko; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; high entropy alloys; ab inito;

    Sammanfattning : Ab initio theory provides a powerful tool to understand and predict the behavior of materials. This thesis contains both of these aspects. First we use ab initio alloy theory to investigate a new kind of complex alloy (high-entropy alloy). LÄS MER

  4. 23. Point defect interactions and structural stability of compounds

    Författare :Vitaly Baykov; Börje Johansson; Peter Mohn; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; first principles; ab initio; density functional theory; point defects interactions; diluted magnetic semiconductors; structural stability; zirconium alloys; Other materials science; Övrig teknisk materialvetenskap;

    Sammanfattning : Theoretical studies of point defect interactions and structural stability of compounds have been performed using density functional theory. The defect-related properties, such as activation energy of diffusion, electronic and magnetic structure of selected materials have been studied. LÄS MER

  5. 24. Ab Initio Modeling of Magnetic Materials in the High-Temperature Paramagnetic Phase

    Författare :Davide Gambino; Björn Alling; Marcus Ekholm; Sergei Dudarev; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : The modeling of magnetic materials at finite temperatures is an ongoing challenge in the field of theoretical physics. This field has strongly benefited from the development of computational methods, which allow to predict material’s properties and explain physical effects on the atomic scale, and are now employed to direct the design of new materials. LÄS MER

  7. 25. Designing multicomponent alloy coatings for corrosion protection

    Författare :León Zendejas Medina; Ulf Jansson; Leif Nyholm; Zoe Barber; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; corrosion; thin films; coatings; magnetron sputtering; high entropy alloy; percolation theory; mechanical tests; Chemistry with specialization in Inorganic Chemistry; Kemi med inriktning mot oorganisk kemi;

    Sammanfattning : This thesis explores the design of metallic coatings for corrosion protection. The subject of the study was the new class of materials multicomponent alloys (MCAs, also known as high entropy alloys). They consist of near-equal concentrations of many (four or more) metals and are often reported to form a single phase with a simple crystal structure. LÄS MER