O uso do solo residencial se apresenta em diferentes padrões espaciais que emergem em função de fatores sociais, econômicos, culturais, étnicos, ambientais, entre outros. A análise da relação entre a localização residencial e a forma urbana permite avançar na compreensão desses padrões. Determinados atributos espaciais de uma localização promovem uma diferenciação espacial que é valorizada e apro-priada diferentemente pelos diferentes grupos sociais. Esse processo de diferencia-ção e apropriação espacial é comandado principalmente pelas classes de alta renda que possuem o poder de adquirir as localizações desejadas e condicionam a locali-zação das outras classes sociais na cidade. Esta dissertação busca através da aná-lise espacial verificar a relevância para a localização de habitações em edifícios mul-tifamiliares de alta renda de alguns atributos espaciais. O trabalho aplica uma meto-dologia baseada na análise espacial que inclui modelos configuracionais, mais es-pecificamente os Modelos de Centralidade e de Oportunidade Espacial (KRAFTA, 2014). Essa abordagem foi testada através do desenvolvimento de um estudo de caso na cidade de Porto Alegre. O trabalho utiliza como fonte de dados para repre-sentar as habitações em edifícios multifamiliares de alta renda uma amostra do ca-dastro do Imposto sobre a Transmissão de Bens Imóveis (ITBI) fornecidos pela Pre-feitura Municipal de Porto Alegre. Os atributos espaciais selecionados e analisados são: concentração espacial, localização em sítios elevados, afastamento de vias de fluxo intenso, proximidade a atividade comercial e privilégio locacional em relação a equipamentos da cidade (shoppings centers e parques urbanos). Os resultados obti-dos sugerem que, para o caso de Porto Alegre, as habitações em edifícios multifami-liares de alta renda estão em localizações privilegiadas em relação aos atributos es-paciais explorados na pesquisa. A metodologia utilizada demonstrou ser eficaz para a exploração do tema, contribuindo para o conhecimento e a análise espacial das localizações residenciais. / The residential land use is present in different spatial patterns that emerge in function of factors social, economic, cultural, ethnic, and environmental, among oth-ers. The analysis of the relationship between residential location and urban form al-lows to advance in the understanding of these patterns. Certain spatial attributes of a location promote a spatial differentiation that is valued and appropriate differentially by social groups. This process of spatial differentiation and spatial allocation is main-ly commanded by high-income classes that have the power to acquire the desired locations and condition the location of other social classes in the city. This disserta-tion search through a spatial analysis to verify the relevance of some spatial attributes to the residential location of the dwellings in multi-family buildings of high-income. The study applies a methodology based on spatial analysis that includes configurational models, but specifically the models of Centrality and Spatial Opportu-nity, this approach was tested by developing a case study in the city of Porto Alegre. The study uses as a data source to represent the dwellings in multi-family buildings of high-income one sample of database of the Tax on the Transfer of Real Estate provided by the city of Porto Alegre. The spatial attributes selected and analyzed are: spatial concentration, location in places with high altitudes, distancing of high flow streets, proximity to commercial activity and locational privilege in relation to city equipment (shopping centers and city parks). The results suggest that, in the case of Porto Alegre, the dwellings in multi-family buildings of high-income classes are in pri-vileged locations relative spatial attributes explored in the survey. The applied me-thodology has proved to be effective for the explored theme, contributing to the spa-tial analysis of residential locations.

The development of self-powered wireless sensor networks for structural and machinery health monitoring has attracted considerable attention in the research field during the last decade. Since the low-duty-cycle wireless sensor networks have significantly reduced the power requirements to the range of tens to hundreds of microwatts, it is possible to harvest environmental energy as the power supply instead of using batteries. Vibration energy harvesting using piezoelectric materials has become the most popular technique, which has a good potential to generate adequate power. However, there is a limitation for the conventional beam-shaped harvester designs in real applications due to their limited bandwidth. In order to overcome this limitation, the essential objective of this thesis is to develop harvesters with multi-resonance structures. The multi-resonance harvester with good broadband performance can achieve close resonance frequencies and relatively large power output in each vibration mode. The main tasks and contributions of this thesis are summarised as follows: • A parametric analysis is presented to determine how the modal structural and electromechanical performances of cantilevered beam harvesters are affected by two modal factors designated as mass ratio and electromechanical coupling coefficient (EMCC). The modal performance of using rectangular, convergent and divergent tapered configurations with and without extra masses are systematically analysed by geometric variation using the finite element analysis (FEA) software ABAQUS. • A modal approach using the two modal factors to evaluate the modal performance of harvesters is introduced and a configurational optimization strategy based on the modal approach is developed to pre-select the configurations of multi-resonance harvesters with better modal structural performance and close resonance frequencies in multiple modes. Using this optimization strategy obviates the need to run the full analysis at the first stage. • A novel two-layer stacked harvester, which consists of a base cantilevered beam that is connected to an upper beam by a rigid mass, is developed. By altering the dimensions and the locations of the masses, the two-layer harvester can generate two close resonance frequencies with relatively large power output. The effects of using rectangular, convergent and divergent tapered beam configurations are systematically analysed. • Multi-layer stacked harvesters with up to five layers are developed. The three-layer harvesters with different mass positions, which can generate three close resonance frequencies, are optimized using the configurational optimization strategy. • A novel doubly-clamped multi-layer harvester, which is able to generate five close resonance frequencies with relatively large power output, is developed and thoroughly analysed. • An experimental study of the multi-layer stacked harvester is presented to validate the simulated results and the configurational optimization strategy. • An experimental study of the two-layer stacked harvester using high performance single crystal piezoelectric material PIMNT is presented. The harvester using PIMNT can generate nearly 10 times larger power output and 3.5 times wider bandwidth than using PZT. Besides, by modifying the location of the piezoelectric layer, anti-resonances between two adjacent modes can be eliminated.

O uso do solo residencial se apresenta em diferentes padrões espaciais que emergem em função de fatores sociais, econômicos, culturais, étnicos, ambientais, entre outros. A análise da relação entre a localização residencial e a forma urbana permite avançar na compreensão desses padrões. Determinados atributos espaciais de uma localização promovem uma diferenciação espacial que é valorizada e apro-priada diferentemente pelos diferentes grupos sociais. Esse processo de diferencia-ção e apropriação espacial é comandado principalmente pelas classes de alta renda que possuem o poder de adquirir as localizações desejadas e condicionam a locali-zação das outras classes sociais na cidade. Esta dissertação busca através da aná-lise espacial verificar a relevância para a localização de habitações em edifícios mul-tifamiliares de alta renda de alguns atributos espaciais. O trabalho aplica uma meto-dologia baseada na análise espacial que inclui modelos configuracionais, mais es-pecificamente os Modelos de Centralidade e de Oportunidade Espacial (KRAFTA, 2014). Essa abordagem foi testada através do desenvolvimento de um estudo de caso na cidade de Porto Alegre. O trabalho utiliza como fonte de dados para repre-sentar as habitações em edifícios multifamiliares de alta renda uma amostra do ca-dastro do Imposto sobre a Transmissão de Bens Imóveis (ITBI) fornecidos pela Pre-feitura Municipal de Porto Alegre. Os atributos espaciais selecionados e analisados são: concentração espacial, localização em sítios elevados, afastamento de vias de fluxo intenso, proximidade a atividade comercial e privilégio locacional em relação a equipamentos da cidade (shoppings centers e parques urbanos). Os resultados obti-dos sugerem que, para o caso de Porto Alegre, as habitações em edifícios multifami-liares de alta renda estão em localizações privilegiadas em relação aos atributos es-paciais explorados na pesquisa. A metodologia utilizada demonstrou ser eficaz para a exploração do tema, contribuindo para o conhecimento e a análise espacial das localizações residenciais. / The residential land use is present in different spatial patterns that emerge in function of factors social, economic, cultural, ethnic, and environmental, among oth-ers. The analysis of the relationship between residential location and urban form al-lows to advance in the understanding of these patterns. Certain spatial attributes of a location promote a spatial differentiation that is valued and appropriate differentially by social groups. This process of spatial differentiation and spatial allocation is main-ly commanded by high-income classes that have the power to acquire the desired locations and condition the location of other social classes in the city. This disserta-tion search through a spatial analysis to verify the relevance of some spatial attributes to the residential location of the dwellings in multi-family buildings of high-income. The study applies a methodology based on spatial analysis that includes configurational models, but specifically the models of Centrality and Spatial Opportu-nity, this approach was tested by developing a case study in the city of Porto Alegre. The study uses as a data source to represent the dwellings in multi-family buildings of high-income one sample of database of the Tax on the Transfer of Real Estate provided by the city of Porto Alegre. The spatial attributes selected and analyzed are: spatial concentration, location in places with high altitudes, distancing of high flow streets, proximity to commercial activity and locational privilege in relation to city equipment (shopping centers and city parks). The results suggest that, in the case of Porto Alegre, the dwellings in multi-family buildings of high-income classes are in pri-vileged locations relative spatial attributes explored in the survey. The applied me-thodology has proved to be effective for the explored theme, contributing to the spa-tial analysis of residential locations.

O uso do solo residencial se apresenta em diferentes padrões espaciais que emergem em função de fatores sociais, econômicos, culturais, étnicos, ambientais, entre outros. A análise da relação entre a localização residencial e a forma urbana permite avançar na compreensão desses padrões. Determinados atributos espaciais de uma localização promovem uma diferenciação espacial que é valorizada e apro-priada diferentemente pelos diferentes grupos sociais. Esse processo de diferencia-ção e apropriação espacial é comandado principalmente pelas classes de alta renda que possuem o poder de adquirir as localizações desejadas e condicionam a locali-zação das outras classes sociais na cidade. Esta dissertação busca através da aná-lise espacial verificar a relevância para a localização de habitações em edifícios mul-tifamiliares de alta renda de alguns atributos espaciais. O trabalho aplica uma meto-dologia baseada na análise espacial que inclui modelos configuracionais, mais es-pecificamente os Modelos de Centralidade e de Oportunidade Espacial (KRAFTA, 2014). Essa abordagem foi testada através do desenvolvimento de um estudo de caso na cidade de Porto Alegre. O trabalho utiliza como fonte de dados para repre-sentar as habitações em edifícios multifamiliares de alta renda uma amostra do ca-dastro do Imposto sobre a Transmissão de Bens Imóveis (ITBI) fornecidos pela Pre-feitura Municipal de Porto Alegre. Os atributos espaciais selecionados e analisados são: concentração espacial, localização em sítios elevados, afastamento de vias de fluxo intenso, proximidade a atividade comercial e privilégio locacional em relação a equipamentos da cidade (shoppings centers e parques urbanos). Os resultados obti-dos sugerem que, para o caso de Porto Alegre, as habitações em edifícios multifami-liares de alta renda estão em localizações privilegiadas em relação aos atributos es-paciais explorados na pesquisa. A metodologia utilizada demonstrou ser eficaz para a exploração do tema, contribuindo para o conhecimento e a análise espacial das localizações residenciais. / The residential land use is present in different spatial patterns that emerge in function of factors social, economic, cultural, ethnic, and environmental, among oth-ers. The analysis of the relationship between residential location and urban form al-lows to advance in the understanding of these patterns. Certain spatial attributes of a location promote a spatial differentiation that is valued and appropriate differentially by social groups. This process of spatial differentiation and spatial allocation is main-ly commanded by high-income classes that have the power to acquire the desired locations and condition the location of other social classes in the city. This disserta-tion search through a spatial analysis to verify the relevance of some spatial attributes to the residential location of the dwellings in multi-family buildings of high-income. The study applies a methodology based on spatial analysis that includes configurational models, but specifically the models of Centrality and Spatial Opportu-nity, this approach was tested by developing a case study in the city of Porto Alegre. The study uses as a data source to represent the dwellings in multi-family buildings of high-income one sample of database of the Tax on the Transfer of Real Estate provided by the city of Porto Alegre. The spatial attributes selected and analyzed are: spatial concentration, location in places with high altitudes, distancing of high flow streets, proximity to commercial activity and locational privilege in relation to city equipment (shopping centers and city parks). The results suggest that, in the case of Porto Alegre, the dwellings in multi-family buildings of high-income classes are in pri-vileged locations relative spatial attributes explored in the survey. The applied me-thodology has proved to be effective for the explored theme, contributing to the spa-tial analysis of residential locations.

The textile industry, in its current form, is characterized by short use phases and large amounts of textile waste. One of the many approaches needed to address these issues is repair. By extending the life cycle of textiles, their environmental impact has potential to be reduced and a contribution toward a circular economy can be made. One branch of the textile industry pioneering repair services are brands and retailers selling outdoor products. The purpose of this research is to investigate repair services for outdoor brands and retailers in the textiles industry to gain insight from an organizational management perspective by focusing on how outdoor companies manage complexities to offer repair services. This paper employs a qualitative approach. Empirical data was collected through semi-structured interviews, as well as company websites and reports. To analyze the material, a configurational lens was taken to view and analyze repair service offerings from a holistic perspective. Three repair service archetypes were identified. By applying a strategy-structure-environment framework, 12 factors influencing the organization of repair service offerings by outdoor textile companies were derived. Further, four complexities based on configurations of those factors were identified and discussed in relation to how outdoor brands manage the observed complexities. The practical implication of this research includes a detailed delivery of repair service offerings in the outdoor textile industry, which adds depth to the knowledge base for managers, repair technicians, and sustainability teams making decisions about adopting or continuing to develop their repair services. Further, an increase in repair services contributes to greater circularity. Beyond the scope of this research is a quantified evaluation of factors and their interrelation which would allow for recommendations of best practices. This research is foundational for such further research.

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Over the last decades, studies have found that transformational drivers affect how firms innovate their business models (Chesbrough, 2010; Massa et al., 2016). In markets in which physical products become commodities, the servitization of business models is a transformational driver for firms (Wise & Baumgartner, 1999). For its part, digitalization increases the potential to reshape business models through novel use cases of technology (Yoo et al., 2010). Recently, digitalization was found to extend the opportunities from servitization through digital technologies as digital servitization (Paschou et al., 2020). Digital servitization describes a firm’s shift from product-centric offerings to service-centric offerings with the help of novel IT assets (Naik et al., 2020). The manufacturing industry provides promising examples of firms with portfolios of physical offerings that might undergo such a transformational shift (Baines et al., 2017). So far, digital servitization research focuses primarily on four topics: re-defining the notion of servitization in the context of digitalization, identifying digital servitization value drivers, linking the transformation to specific technologies, and deriving how novel service offerings arise (Paschou et al., 2020; Zhou & Song, 2021). Despite the breadth of digital servitization research, how firms can shift to service-centric offerings remains unclear (Kohtamäki et al., 2019). Specifically, research lacks studies on the prerequisites and mechanisms that link theory with evidence on achieving IT-enabled service innovation (Paschou et al., 2020). Further, how firms must organize to build and operate IT-enabled services around these technologies remains unclear (Paschou et al., 2020). In a recent report on the manufacturing industry, practitioners confirm these gaps and associate them with a lack of managerial and technical knowledge (Illner et al., 2020). A theoretical lens that helps to address these shortcomings is the knowledge-based theory. It suggests that knowledge is the primary rationale, so that a firm benefits from its assets (Grant, 1996b; Nonaka, 1994). The knowledge-based theory understands a capability as a directed application of knowledge in a firm’s activities (Grant, 1996b; Nonaka, 1994). In the context of digitalization, firms require IT capabilities based on knowledge of how to capitalize on IT assets (Lee et al., 2015). Digital servitization research finds that IT capabilities are critical for identifying, adapting, and exploiting IT-enabled service innovations (Johansson et al., 2019). Still, little extant research informs firms that undergo digital servitization about which IT capabilities can help to strengthen their competitive advantage (Coreynen et al., 2017). Even though IT capabilities may be necessary for success in innovating IT-enabled services, the required knowledge needs to be disseminated effectively throughout an organization (Foss et al., 2014; Grant, 1996a; Nonaka, 1994). The organizational control theory offers a theoretical perspective about knowledge dissemination mechanisms, which can be horizontal or vertical (Ouchi, 1979). Horizontal knowledge dissemination mechanisms depend on codifying processes in rules or measuring process outputs through indicators, while the locus of exerting these rules and indicators determines the vertical knowledge dissemination. The IT innovation and IT governance literature refers to these knowledge dissemination mechanisms as formalization of IT activities and centralization of IT decision-making (Weill, 2004; Winkler & Brown, 2013; Zmud, 1982). However, how to orchestrate knowledge, particularly for IT capabilities, in firms that undergo digital servitization is not yet clear (Kohtamäki et al., 2019; Münch et al., 2022; Sjödin et al., 2020). Against this background, this dissertation addresses how manufacturers organize their IT capabilities while encountering the transformational drivers of digital servitization by answering the following overarching research question: How can manufacturers organize their IT capabilities to capitalize on digital servitization? (References to be found in the full text):List of abbreviations in synopsis............................................................................................................V Part I: Synopsis of the dissertation..........................................................................................................11 Motivation.......................................................................................................................................12 Research design...............................................................................................................................22. 1Conceptual approach and research objectives....................................................................22. 2Research methodologies and methods................................................................................4 3Structure of the dissertation.............................................................................................................5 3.1Systematization of the papers.............................................................................................5 3.2Paper1: Revisiting the concept of IT capabilities in the era of digitalization....................7 3.3Paper2: Short and sweet –Multiple mini case studies as a form of rigorous case studyresearch...............................................................................................................................9 3.4Paper3: Linking IT capabilities and competitive advantage of servitized business models..........................................................................................................................................11 3.5Paper4: From selling machinery to hybrid offerings –Organizational impact of digitalservitization on manufacturing firms................................................................................11 3.6Paper5: Manufacturers’ IT-enabled service innovation success as a multifacetedphenomenon: A configurational study..............................................................................13 3.7Paper6: The missing piece –Calibration of qualitative data for qualitative comparativeanalyses in IS research......................................................................................................14 3.8Paper7: Prerequisites and causal recipes for manufacturers’ success in innovating ITenabled services................................................................................................................16 4Conclusion.....................................................................................................................................19 4.1Resultssummary...............................................................................................................19 4.2Contributions....................................................................................................................20 4.2.1Theoretical contributions......................................................................................20 4.2.2Methodological contribution................................................................................21 4.2.3Practical contribution............................................................................................21 4.3Limitations and future research........................................................................................22 5References.....................................................................................................................................24 Part II: Papers of the dissertation...........................................................................................................29 Paper1: Revisiting the concept of IT capabilities in the era of digitalization.......................................30 Paper2: Short and sweet –Multiple mini case studies as a form of rigorous case study research.......41 Paper3: Linking IT capabilities and competitive advantage of servitized business model..................64 Paper4: From selling machinery to hybrid offerings –Organizational impact of digital servitization on manufacturing firms......................................................................................................................80 Paper5: Manufacturers’ IT-enabled service innovation success as a multifaceted phenomenon: A configurational study...................................................................................................................108 Paper6: The missing piece –Calibration of qualitative data for qualitative comparative analyses in IS research........................................................................................................................................119 Paper7: Prerequisites and causal recipes for manufacturers’ success in innovating IT-enabled services.....................................................................................................................................................136 Overview of the digital appendix on CD.............................................................................................174

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<div>As physical testing does not always yield insight into the mechanistic cause of failures, computational modeling is often used to develop an understanding of the goodness of a design and to shorten the product development time. One common, and widely used analysis technique is the Finite Element Method. A significant difficulty with the finite element method is the effort required to generate an analysis-suitable mesh due to the difference in the mathematical representation of geometry CAD and CAE systems. CAD systems commonly use Non-Uniform Rational B-Splines (NURBS) while the CAE tools rely on the finite element mesh. Efforts to unify CAD and CAE by carrying out analysis directly using NURBS models termed Isogeometric Analysis reduces the gap between CAD and CAE phases of product development. However, several challenges still remain in the field of isogeometric analysis. A critical challenge relates to the output of commercial CAD systems. B-rep CAD models generated by commercial CAD systems contain uncoupled NURBS patches and are therefore not suitable for analysis directly. Existing literature is largely missing methods to smoothly couple NURBS patches. This is the first topic of research in this thesis. Fracture-caused failures are a critical concern for the reliability of engineered structures in general and semiconductor chips in particular. The back-end of the line structures in modern semiconductor chips contain multi-material junctions that are sites of singular stress, and locations where cracks originate during fabrication or testing. Techniques to accurately model the singular stress fields at interfacial corners are relatively limited. This is the second topic addressed in this thesis. Thus, the overall objective of this dissertation is to develop an isogeometric framework for parametric domain decomposition and analysis of singular stresses using enriched isogeometric analysis.</div><div><br></div><div>Geometrically speaking, multi-material junctions, sub-domain interfaces and crack surfaces are lower-dimensional features relative to the two- or three-dimensional domain. The enriched isogeometric analysis described in this research builds enriching approximations directly on the lower-dimensional geometric features that then couple sub-domains or describe cracks. Since the interface or crack geometry is explicitly represented, it is easy to apply boundary conditions in a strong sense and to directly calculate geometric quantities such as normals or curvatures at any point on the geometry. These advantages contrast against those of implicit geometry methods including level set or phase-field methods. In the enriched isogeometric analysis, the base approximations in the domain/subdomains are enriched by the interfacial fields constructed as a function of distance from the interfaces. To circumvent the challenges of measuring distance and point of influence from the interface using iterative operations, algebraic level sets and algebraic point projection are utilized. The developed techniques are implemented as a program in the MATLAB environment named as <i>Hierarchical Design and Analysis Code</i>. The code is carefully designed to ensure simplicity and maintainability, to facilitate geometry creation, pre-processing, analysis and post-processing with optimal efficiency. </div><div><br></div><div>To couple NURBS patches, a parametric stitching strategy that assures arbitrary smoothness across subdomains with non-matching discretization is developed. The key concept used to accomplish the coupling is the insertion of a “parametric stitching” or p-stitching interface between the incompatible patches. In the present work, NURBS is chosen for discretizing the parametric subdomains. The developed procedure though is valid for other representations of subdomains whose basis functions obey partition of unity. The proposed method is validated through patch tests from which near-optimal rate of convergence is demonstrated. Several two- and three-dimensional elastostatic as well as heat conduction numerical examples are presented.</div><div><br></div><div>An enriched field approximation is then developed for characterizing stress singularities at junctions of general multi-material corners including crack tips. Using enriched isogeometric analysis, the developed method explicitly tracks the singular points and interfaces embedded in a non-conforming mesh. Solution convergence to those of linear elastic fracture mechanics is verified through several examples. More importantly, the proposed method enables direct extraction of generalized stress intensity factors upon solution of the problems without the need to use <i>a posteriori</i> path-independent integral such as the J-integral. Next, the analysis of crack initiation and propagation is carried out using the alternative concept of configurational force. The configurational force is first shown to result from a configurational optimization problem, which yields a configurational derivative as a necessary condition. For specific velocities imposed on the heterogeneities corresponding to translation, rotation or scaling, the configurational derivative is shown to yield the configurational force. The use of configurational force to analyze crack propagation is demonstrated through examples.</div><div><br></div><div>The developed methods are lastly applied to investigate the risk of ratcheting-induced fracture in the back end of line structure during thermal cycle test of a epoxy molded microelectronic package. The first principal stress and the opening mode stress intensity factor are proposed as the failure descriptors. A finite element analysis sub-modeling and load decomposition procedure is proposed to study the accumulation of plastic deformation in the metal line and to identify the critical loading mode. Enriched isogeometric analysis with singular stress enrichment is carried out to identify the interfacial corners most vulnerable to stress concentration and crack initiation. Correlation is made between the failure descriptors and the design parameters of the structure. Crack path from the identified critical corner is predicted using both linear elastic fracture mechanics criterion and configurational force criterion. </div>

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). In case of boron carbide, especially B4C and B13C2 compositions, the SA-SQS method is used for modeling configurational disorder, arising from a high concentration of low-energy B/C substitutional defects. The results, obtained from the DFT-based calculations, demonstrate that configurational disorder of B and C atoms in boron carbide is not only thermodynamically favored at high temperature, but it also plays an important role in altering the properties of boron carbide − for example, restoration of higher rhombohedral symmetry of B4C, a metal-to-nonmetal transition and a drastic increase in the elastic moduli of B13C2. The configurational disorder can also explain large discrepancies, regarding the proper- ties of boron carbide, between experiments and previous theoretical calculations, having been a long standing controversial issue in the field of icosahedral boron- rich solids, as the calculated properties of the disordered boron carbides are found to be in qualitatively good agreement with those, observed in experiments. In order to investigate the configurational evolution of B4C as a function of temperature, beyond the SA-SQS level, a brute-force cluster-expansion method in combination with Monte Carlo simulations is implemented. The results demonstrate that configurational disorder in B4C indeed essentially takes place within the icosahedra in a way that justifies the focus on lowenergy defect patterns of the superatom picture. The investigation of the thermodynamic stability of icosahedral carbon-rich boron carbides beyond the believed solubility limit of carbon (20 at.% C) demonstrates that, apart from B4C generally addressed in the literature, B2.5C represented by B10Cp2(CC) is predicted to be thermodynamically stable with respect to B4C as well as pure boron and carbon under high pressure, ranging between 40 and 67 GPa, and also at elevated temperature. B2.5C is expected to be metastable at ambient pressure, as indicated by its dynamical and mechanical stabilities at 0 GPa. A possible synthesis route of B2.5C and a fingerprint for its characterization from the simulations of x-ray powder diffraction pattern are suggested. Besides modeling configurational disorder in boron carbide, the SA-SQS method also opens up for theoretical studies of new alloys between different icosahedral boron-rich solids − for example, (B6O)1−x(B13C2)x and B12(As1−xPx)2. As for the pseudo-binary (B6O)1−x(B13C2)x alloy, it is predicted to display a miscibility gap resulting in B6O-rich and either ordered or disordered B13C2-rich domains for intermediate global compositions at all temperatures up to melting points of the materials. However, some intermixing of B6O and B13C2 to form solid solutions is also predicted at high temperature. A noticeable mutual solubility of icosahedral B12As2 and B12P2 in each other to form B12(As1−xPx)2 disordered alloy is predicted even at room temperature, and a complete closure of a pseudo-binary miscibility gap is achieved at around 900 K. Apart from B12(As1−xPx)2, the thermodynamic stability of other compounds and alloys in the ternary B-As-P system is also investigated. For the binary B-As system, zincblende BAs is found to be thermodynamically unstable with respect to icosahedral B12As2 and gray arsenic at 0 K and increasingly so at higher temperature, indicating that BAs may merely exist as a metastable phase. This is in contrast to the binary B-P system, in which zinc-blende BP and icosahedral B12P2 are both predicted to be stable. Owing to the instability of BAs with respect to B12As2 and gray arsenic, only a tiny amount of BAs is predicted to be able to dissolve in BP to form BAs1−xPx disordered alloy at elevated temperature. For example, less than 5% BAs can dissolve in BP at 1000 K. As for the binary As-P system, As1−xPx disordered alloys are predicted at elevated temperature − for example, a disordered solid solution of up to ∼75% As in black phosphorus as well as a small solubility of ∼1% P in gray arsenic at 750 K, together with the presence of miscibility gaps. The thermodynamic stability of three different compositions of α-rhombohedral boron-like boron subnitride, having been proposed so far in the literature, is investigated. Those are, B6N, B13N2, and B38N6, represented respectively by B12(N-N), B12(NBN), and [B12(N-N)]0.33[B12(NBN)]0.67. It is found that, out of these sub- nitrides, only B38N6 is thermodynamically stable from 0 GPa up to ∼7.5 GPa, depending on the temperature, and is thus concluded as a stable composition of α-rhombohedral boron-like boron subnitride.