A number of studies have indicated that the implementation of Si in CrN can significantly improve its performance as a protective coating. As has been shown, the Cr-Si-N coating is comprised of two phases, where nanocrystalline CrN is embedded in a Si3N4 amorphous matrix. However, these earlier experimental studies reported only Cr-Si-N in thin films. Here, we present the first investigation of possible bulk Cr-Si-N phases of composition Cr2SiN4. To identify the possible modifications, we performed global explorations of the energy landscape combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method. After ab initio structural refinement, several promising low energy structure candidates were confirmed on both the GGA-PBE and the LDA-PZ levels of calculation. Global optimization yielded six energetically favorable structures and five modifications possible to be observed in extreme conditions. Data mining based searches produced nine candidates selected as the most relevant ones, with one of them representing the global minimum in the Cr2SiN4. Additionally, employing the Primitive Cell approach for Atom Exchange (PCAE) method, we found three more promising candidates in this system, two of which are monoclinic structures, which is in good agreement with results from the closely related Si3N4 system, where some novel monoclinic phases have been predicted in the past.

Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce 2 ON 2 , that should at least be metastable at T = 0 K. The energy landscape of Ce 2 ON 2 has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure, a-Ce 2 ON 2 , is predicted to be similar to the AlCo 2 Pr 2 structure type.

Silicon borides represent very appealing industrial materials for research owing to their remarkable features, and, together with other boride and carbide-based materials, have very wide applications. Various Si–B phases have been investigated in the past, however a limited number of studies have been done on the pristine SiB6 compound. Structure prediction using a data mining ab initio approach has been performed in pure silicon hexaboride. Several novel structures, for which there are no previous experimental or theoretical data, have been discovered. Each of the structure candidates were locally optimized on the DFT level, employing the LDA-PZ and the GGA-PBE functional. Mechanical and elastic properties for each of the predicted and experimentally observed modifications have been investigated in great detail. In particular, the ductility/brittleness relationship, the character of the bonding, Young’s modulus E, bulk modulus B, and shear modulus K, including anisotropy, have been calculated and analyzed.

Comparative anatomical and micromorphological analyses of root, stem, peduncle, leaf and inflorescence have been conducted on two Xeranthemum species, X. annuum and X. cylindraceum, by light microscopy (LM) and scanning electron microscopy (SEM). The main goal of the study was to examine the most important anatomical features and to find new valid taxonomic delimiting characters for the first time in both species. Regarding vegetative organs anatomy, the data obtained in this study indicated that both species possessed secondary tissues in the root, although these plants are annual. Also, stem anatomy was a typical of the Compositae family members, and anomocytic stomata type and dorsiventral leaf structure were present. On the involucral bracts surface crystals were noticeable, while highly developed multilayer sclerenchyma was present in the mesophyll. Palea anatomy was very similar to bract anatomy. Some floral features were as follows: lateral anther dehiscence, corolla composed of uniseriate epidermis and with a homogeneous parenchyma in the mesophyll, inferior ovary and anatropous ovule with basal placentation. The specific quantitative characters that were different between the examined species were emphasized. Some selected, well defined qualitative anatomical characters (e.g. shape of the young stem and peduncle cross-sections, type of glandular trichomes and cortical vascular bundles occurrence), on the basis of which the studied species were distinguishable, strengthen the taxonomy of the Xeranthemum genus and provide features for better identification of the taxa. This is the first study of the anatomy of Xeranthemum species and some of the characters found (secondary growth and dorsiventral leaves) points towards an adaptation of mesophilous ancestors to xeric habitats in Xeranthemum.

Due to the remarkable properties achieved under ambient conditions and with quite limited components, mollusk shells are very appealing natural bio-composites used as inspiration for new advanced materials. Calcium carbonate which is among the most widespread biominerals is used by mollusks as a building material that constitutes 95-99% of their shells. Within the investigation of calcium carbonate polymorphs present in the shells, diverse theoretical and experimental studies were performed, however, further research of these crystalline forms is required. There are very little researches on the energy landscapes of biogenic calcium carbonate which can provide us information about the free energies of already known as well as newly discovered plausible structures. To investigate the structural, mechanical, elastic, or vibrational properties and to predict new possible structures of biogenic calcium carbonate, different calculation methods could be employed. Some of these studies are presented and discussed in this paper.