Sökning: "Debye-Grüneisen model"

Hittade 4 avhandlingar innehållade orden Debye-Grüneisen model.

1. 1. 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

3. 2. Theoretical Investigations of High-Entropy Alloys

   Författare :Shuo Huang; Levente Vitos; Denis Music; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : High-entropy alloys (HEAs) are composed of multi-principal elements with equal or near-equal concentrations, which open up a vast compositional space for alloy design. Based on first-principle theory, we focus on the fundamental characteristics of the reported HEAs, as well as on the optimization and prediction of alternative HEAs with promising technological applications. LÄS MER

4. 3. Quantum-Mechanical Modeling of High-Entropy Alloys

   Författare :Shuo Huang; Levente Vitos; Yang Wang; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Teknisk materialvetenskap; Materials Science and Engineering;

   Sammanfattning : High-entropy alloys (HEAs) consisting of multi-principal elements open up a near-infinite compositional space for materials design. Extensive attention has been put on HEAs, and interesting structural, physical and chemical properties are being continuously revealed. LÄS MER

5. 4. Transition Metals and their Carbides, Nitrides and Carbonitrides : from a CALPHAD Perspective

   Författare :Fredrik Haglöf; Malin Selleby; Andreas Blomqvist; Susanne Norgren; Mauro Palumbo; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Teknisk materialvetenskap; Materials Science and Engineering;

   Sammanfattning : The CALPHAD (CALculation of PHAse Diagrams) method consists of three cornerstones, i.e. experiments, computational methods (e.g. LÄS MER