Sökning: "Thermodynamic Calculations"

Visar resultat 16 - 20 av 181 avhandlingar innehållade orden Thermodynamic Calculations.

  1. 16. Thermodynamic modeling of materials systems for nanowires: CALPHAD, DFT and experiments

    Författare :Masoomeh Ghasemi; Fasta tillståndets fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; CALPHAD; DFT calculations; phase diagrams; nanowire growth;

    Sammanfattning : .... LÄS MER

  3. 17. Theoretical modeling of molar volume and thermal expansion

    Författare :Xiao-Gang Lu; Bo Sunsman; Michel Jacobs; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Materials science; first-principles calculations; ab initio; Calphad; Debye-Grüneisen model; thermodynamic properties; elastic modulus; volume; thermal expansivity; pressure; Thermo-Calc; VASP; element; carbide; nitride; Materialvetenskap; Materials science; Teknisk materialvetenskap;

    Sammanfattning : Combination of the Calphad method and theoretical calculations provides new possibilities for the study of materials science. This work is a part of the efforts within the CCT project (Centre of Computational Thermodynamics) to combine these methods to facilitate modeling and to extend the thermodynamic databases with critically assessed volume data. LÄS MER

  4. 18. Thermodynamic and kinetic properties of Fe-Cr and TiC-ZrC alloys from Density Functional Theory

    Författare :Vsevolod Razumovskiy; Pavel Korzhavyi; Andrei Ruban; Malin Selleby; Sergei Dudarev; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; ab initio; first principles; point defects; vacancy clusters; alloys; steels; iron; carbides; diffusion; phase diagram; density functional theory; elastic constants; elastic properties; thermodynamic modelling;

    Sammanfattning : The complete and accurate thermodynamic and kinetic description of any systemis crucialfor understanding and predicting its properties. A particular interest is in systemsthat are used for some practical applications and have to be constantly improved usingmodification of their composition and structure. LÄS MER

  5. 19. Theoretical and experimental studies of surface and interfacial phenomena involving steel surfaces

    Författare :Weimin Cao; Seshadri Seetharaman; Oleg Ostrovski; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Sulfur; Oxygen; Adsorption; Iron surface; ab initio calculations; Adsorption energy; Work function; Difference charge density; Magnetic properties; Thermodynamic stability; Average velocity; Monte Carlo simulation; X-ray sessile drop method; Mass transfer; Interfacial velocity; Metallurgical process engineering; Metallurgisk processteknik;

    Sammanfattning : The present work was initiated to investigate the surface- and interfacial phenomena for iron and slag/iron systems. The aim was to understand the mechanism of the effect of surface active elements on surface and interfacial properties. LÄS MER

  7. 20. Thermodynamic Properties of CO2 Mixtures and Their Applications in Advanced Power Cycles with CO2 Capture Processes

    Författare :Hailong Li; Jinyue Yan; Umberto Desideri; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Thermodynamic property; vapour liquid equilibrium; density; equation of state; interaction parameter; CO2 mixtures; evaporative gas turbine; chemical absorption; oxy-fuel combustion; cost evaluation; CO2 capture and storage; Chemical engineering; Kemiteknik;

    Sammanfattning : The thermodynamic properties of CO2-mixtures are essential for the design and operation of CO2 Capture and Storage (CCS) systems. A better understanding of the thermodynamic properties of CO2 mixtures could provide a scientific basis to define a proper guideline of CO2 purity and impure components for the CCS processes according to technical, safety and environmental requirements. LÄS MER