Search for dissertations about: "Björn Alling"
Showing result 1 - 5 of 16 swedish dissertations containing the words Björn Alling.
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1. Configurational and Magnetic Interactions in Multicomponent Systems
Abstract : This thesis is a theoretical study of configurational and magnetic interactions in multicomponent solids. These interactions are the projections onto the configurational and magnetic degrees of freedom of the underlying electronic quantum mechanical system, and can be used to model, explain and predict the properties of materials. READ MORE
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2. Disordered Icosahedral Boron-Rich Solids : A Theoretical Study of Thermodynamic Stability and Properties
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
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3. First-principles study of configurational disorder in icosahedral boron-rich solids
Abstract : This thesis is a theoretical study of configurationally disordered icosahedral boronrich solids, in particular boron carbides, using density functional theory and alloy theory. The goal is to resolve discrepancies, regarding the properties of boron carbides, between experiments and previous theoretical calculations which have been a controversial issue in the field of icosahedral boron-rich solids. READ MORE
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4. Ab Initio Modeling of Magnetic Materials in the High-Temperature Paramagnetic Phase
Abstract : The modeling of magnetic materials at finite temperatures is an ongoing challenge in the field of theoretical physics. This field has strongly benefited from the development of computational methods, which allow to predict material’s properties and explain physical effects on the atomic scale, and are now employed to direct the design of new materials. READ MORE
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5. Structural and magnetic disorder in crystalline materials : a first principles study
Abstract : Disorder in crystalline materials can take different forms and originate from different sources. In particular, temperature introduces disorder in any kind of material. READ MORE