Search for dissertations about: "Thermodynamic Calculations"

Showing result 1 - 5 of 181 swedish dissertations containing the words Thermodynamic Calculations.

2. 1. Phase equilibria and thermodynamic properties of high-alloy tool steels : theoretical and experimental approach

   Author : Johan Bratberg; John Ågren; Bengt Hallstedt; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; thermodynamic modelling; thermodynamic calculations; tool steels; high-speed steels; CALPHAD; Other materials science; Övrig teknisk materialvetenskap;

   Abstract : The recent development of tool steels and high-speed steels has led to a significant increase in alloy additions, such as Co, Cr, Mo, N, V, and W. Knowledge about the phase relations in these multicomponent alloys, that is, the relative stability between different carbides or the solubility of different elements in the carbides and in the matrix phase, is essential for understanding the behaviour of these alloys in heat treatments. READ MORE

4. 2. Thermodynamic Database for Zirconium Alloys

   Author : Rosa Jerlerud Pérez; Bo Sundman; Arthur Motta; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Zirconium alloys; thermodynamic equilibrium; thermodynamic properties; binary system; ternary system; Gibbs energy; Thermo-Calc; Calphad; binary system; ternary system; Other materials science; Övrig teknisk materialvetenskap;

   Abstract : For many decades zirconium alloys have been commonly used in the nuclear power industry as fuel cladding material. Besides their good corrosion resistance and acceptable mechanical properties the main reason for using these alloys is the low neutron absorption. READ MORE

5. 3. Thermodynamic modelling and assessment of some alumino-silicate systems

   Author : Huahai Mao; Bo Sundman; Gunnar Eriksson; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; thermodynamic modelling; thermodynamic assessment; alumino-silicate system; slag; oxide system; CALPHAD; phase diagram; phase equilibrium; Thermo-Calc; compound energy formalism; ionic two sub-lattice liquid model; AlO2-1 species; Al2O3; CaO; MgO; SiO2; Y2O3; Materialvetenskap; Materials science; Teknisk materialvetenskap;

   Abstract : Alumino-silicate systems are of great interest for materials scientists and geochemists. Thermodynamic knowledge of these systems is useful in steel and ceramic industries, and for understanding geochemical processes. A popular and efficient approach used to obtain a self-consistent thermodynamic dataset is called CALPHAD. READ MORE

6. 4. Adsorption of surface active elements on the iron (100) surface : A study based on ab initio calculations

   Author : Weimin Cao; Seshadri Seetharaman; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; sulfur; oxygen; surface adsorption; iron surface; ab initio calculations; adsorption energy; work function; difference charge density; thermodynamic stability; average velocity; Materials science; Teknisk materialvetenskap;

   Abstract : In the present work, the structural, electronic properties, thermodynamic stability and adatom surface movements of oxygen and sulfur adsorption on the Fe surface were studied based on the ab initio method. Firstly, the oxygen adsorbed on the iron (100) surface is investigated at the three adsorption sites top, bridge and hollow sites, respectively. READ MORE

7. 5. Disordered Icosahedral Boron-Rich Solids : A Theoretical Study of Thermodynamic Stability and Properties

   Author : Annop Ektarawong; Björn Alling; Michael Widom; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Icosahedral boron-rich solids; Boron carbide; Configurational disorder; First-principles calculations; Thermodynamic stability; Superatom-special quasirandom structure;

   Abstract : This thesis is a theoretical study of configurational disorder in icosahedral boron-rich solids, in particular boron carbide, including also the development of a methodological framework for treating configurational disorder in such materials, namely superatom-special quasirandom structure (SA-SQS). In terms of its practical implementations, the SA-SQS method is demonstrated to be capable of efficiently modeling configurational disorder in icosahedral boron-rich solids, whiles the thermodynamic stability as well as the properties of the configurationally disordered icosahedral boron-rich solids, modeled from the SA-SQS method, can be directly investigated, using the density functional theory (DFT). READ MORE