Sökning: "Ni 111"
Visar resultat 11 - 15 av 32 avhandlingar innehållade orden Ni 111.
11. 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
12. 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
13. 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
14. Ab Initio Simulations of Transition Metal Alloys: Towards the Multiscale Modeling
Sammanfattning : The present thesis concerns applications of first principles electronic structure calculations in conjunction with methods of statistical mechanics for simulations of transition metal alloys both in the bulk and at surfaces.A fully relativistic generalization of the exact muffin-tin orbitals (EMTO) method has been developed. LÄS MER
15. Magnetism and Structure of Thin 3d Transition Metal Films : XMCD and EXAFS using Polarized Soft X-Rays
Sammanfattning : In this Thesis the magnetic and structural properties of thin epitaxial Fe, Co, and Ni films are discussed. Some of the in-situ prepared samples were used to characterize the degree of circular polarization of the newly installed beamline D1011 at MAX-lab. LÄS MER
