Sökning: "EMTO"
Visar resultat 1 - 5 av 24 avhandlingar innehållade ordet EMTO.
1. Ab initio Interlayer Potentials For Metals and Alloys
Sammanfattning : Many modern materials and material systems are layered. The properties related to layers are connected to interactions between atomic layers. In the present thesis, we introduce the interlayer potential (ILP), a novel model potential which fully describes the interaction between layers. LÄS MER
2. Creep modeling and first-principles investigation of high-temperature alloys
Sammanfattning : Stainless steels and nickel-based superalloys are materials that have been widely used to manufacture components servicing at high temperatures. Creep strength is one of the most important properties in such conditions. LÄS MER
3. Ab Initio Investigation of Interfacial and Grain Boundary Properties of Metals and Alloys
Sammanfattning : Phase interface (IF) and grain boundary (GB) are both common yet critical planar defects influencing the mechanical and physical properties of polycrystalline materials. Due to the complex nature of IFs and GBs in terms of structure and chemistry, determining the accurate excess energies associated with these defects is challenging for both experimental measurements and theoretical simulations. LÄS MER
4. Density Functional Study of Elastic Properties of Metallic Alloys
Sammanfattning : Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys. The aim of the thesis is to study these approaches by focusing on the local lattice distortion (LLD) and the crystal symmetry effects. LÄS MER
5. Finite temperature properties of elements and alloy phases from first principles
Sammanfattning : First principles calculations are usually concerned with properties calculated at temperature 0 K. However, the industrially important materials are functioning at finite temperatures. LÄS MER
