Search for dissertations about: "Boron cluster"

Found 4 swedish dissertations containing the words Boron cluster.

2. 1. Disordered Icosahedral Boron-Rich Solids : A Theoretical Study of Thermodynamic Stability and Properties

   Author : Annop Ektarawong; Björn Alling; Michael Widom; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Icosahedral boron-rich solids; Boron carbide; Configurational disorder; First-principles calculations; Thermodynamic stability; Superatom-special quasirandom structure;

   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

4. 2. Theoretical modelling of thin film growth in the B-N system

   Author : Björn Mårlid; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry; Boron nitride; boron; theoretical modelling; DFT; surface processes; surfaces; thin films; growth ALD; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

   Abstract : In vapour phase deposition, the knowledge and control of homogeneous and heterogeneous reactions in connection to precursor design may lead to the deposition of the desired material; structure or phase. This thesis is a document attempting to increase the knowledge of film growth in the B-N system. READ MORE

5. 3. Explorations of boron-based materials through theoretical simulations

   Author : Adam Carlsson; Martin Dahlqvist; Johanna Rosén; Jakoah Brgoch; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density Functional Theory; Thermodynamic Stability; Borides; Crystal Structure Prediction; Cluster Expansion; High-throughput;

   Abstract : This thesis focuses on boron-based materials, notable for their structural complexity and unique combination of ceramic and metallic properties. These properties typically result in materials with high mechanical strength, electrical conductivity, and melting points. READ MORE

6. 4. Computational prediction of novel MAB phases

   Author : Adam Carlsson; Johanna Rosén; Denis Music; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : The synthesis procedure of any materials system is often considered a challenging task if performed without any prior knowledge. Theoretical models may thus be used as an external input and guide experimental efforts toward novel exotic materials which are most likely to be synthesizable. READ MORE