Hafnium carbide (HfC) is a refractory compound known for its exceptional mechanical, thermal, and electrical properties. This compound has gained significant attention in materials science and engineering due to its high melting point, extreme hardness, and excellent thermal stability. This study presents crystal structure prediction via energy landscape explorations of pristine hafnium carbide supplemented by data mining. Apart from the well-known equilibrium rock salt phase, we predict eight new polymorphs of HfC. The predicted HfC phases appear in the energy landscape with known structure types such as the WC type, NiAs type, 5-5 type, sphalerite (ZnS) type, TlI type, and CsCl type; in addition, we predict two new structure types denoted as ortho_HfC and HfC_polytype, respectively. Moreover, we have investigated the structural characteristics and mechanical properties of hafnium carbide at the DFT level of computation, which opens diverse applications in various technological domains.

Newly designed mesoporous brushite-metakaolin-based geopolymer materials were examined with an idea for using this material as a potential adsorbent for Pb(II) removal from aqueous solutions. As a starting component for geopolymer synthesis, a natural raw kaolinite clay with the addition of 2 wt.%, 4 wt.%, 6 wt.%, 8 wt.%, and 10 wt.% of pure brushite was used. Phase, structural, morphological, and adsorption properties of newly synthesized mesoporous brushite-metakaolin geopolymer materials were examined in detail by the means of XRPD, FTIR, SEM-EDS, BET/BJH, and ICP-OES methods. The ICP-OES results showed that the synthesized material samples with 2 wt.%, 4 wt.%, and 6 wt.% of brushite possess significant adsorption properties and the mechanisms of the adsorption process can be attributed to chemisorption. The most notable result is that brushite-metakaolin-geopolymer with 2 wt.% of brushite have the best efficiency removal, more than 85% of Pb(II).

In this study, nanochitosan dots (ChiDs) were synthesized using gamma rays and encapsulated in bacterial cellulose (BC) polymer matrix for antibiofilm potential in photodynamic therapy. The composites were analyzed for structural changes using SEM, AFM, FTIR, XRD, EPR, and porosity measurements. Additionally, ChiD release was assessed. The results showed that the chemical composition remained unaltered, but ChiD agglomerates embedded in BC changed shape (1.5–2.5 µm). Bacterial cellulose fibers became deformed and interconnected, with increased surface roughness and porosity and decreased crystallinity. No singlet oxygen formation was observed, and the total amount of released ChiD was up to 16.10%. Antibiofilm activity was higher under green light, with reductions ranging from 48 to 57% under blue light and 78 to 85% under green light. Methicillin-resistant Staphylococcus aureus was the most sensitive strain. The new photoactive composite hydrogels show promising potential for combating biofilm-related infections.

The continuous demand for advanced composite materials with superior mechanical and electrical properties has driven the exploration of copper matrix composites for high-performance applications. The Cu–2Zr–0.6B (wt.%) powder mixtures were mechanically alloyed (MA) using two different ball-to-powder weight ratios (BPR: 10:1 and 15:1) to investigate the influence of milling conditions on the final composite material’s properties. MA powders milled with BPR 15:1 exhibited the highest values of dislocation densities, which induce higher hardness of Cu–ZrB₂ bulk materials. The MA powders were consolidated using three different methods: conventional cold pressing followed by sintering (CPS), hot pressing (HP), and spark plasma sintering (SPS). The in situ forming of ZrB₂ (3.5 vol.%) reinforcements during consolidation processes in Cu matrix proved to have a major impact on enhancing the hardness and structural stability, while the use of SPS and HP offered superior control over grain growth and porosity reduction compared to CPS. Main findings related to electrical and mechanical properties showed similar values for SPS (~38% IACS, ~173 HV1) and HP compacts (~39% IACS, ~155 HV1) but proved to be much higher compared to values of CPS compacts (~21% IACS, ~80 HV1).