Sökning: "Ab-initio"
Visar resultat 21 - 25 av 330 avhandlingar innehållade ordet Ab-initio.
21. Ab initio atomistic simulation of metals and multicomponent alloys
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
22. Ab initio modeling of xanthate adsorption on ZnS surfaces
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
23. Ab initio prediction of the mechanical properties of alloys
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
24. Density Functional Theory Calculations of Graphene based Humidity and Carbon Dioxide Sensors
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
25. ICME guided study of mass transport in production and application of cemented carbides
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
