Ústav materiálových věd a inženýrství

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Evaluating the suitability of fast sintering techniques for the consolidation of calcium phosphate scaffolds produced by DLP
(ELSEVIER SCI LTD, 2023-11-01) Paredes Sánchez, Claudia Isabel; Roleček, Jakub; Pejchalová, Lucie; Spusta, Tomáš; Salamon, David; Miranda, Pedro
Porous scaffolds were fabricated via Digital Light Processing (DLP) from beta-TCP powder and sintered by conventional sintering in air (CSA), rapid sintering in air (RSA) and pressure-less spark plasma sintering in vacuum (pl-SPS), at four different temperatures: 1200, 1300, 1400 and 1500 degrees C. Each sintering strategy resulted in scaffolds with different phase composition, microstructure and mechanical properties. Long dwell times or high temperatures were required to achieve a complete beta ->alpha transformation, and rapid cooling rates avoided the reverse transformation. The presence of graphite in the sintering chamber played a crucial role in stabilising the alpha-TCP phase, phase prevailing in SPS-treated scaffolds, hindered their densification and avoided the generation of transformation-induced cracks. All scaffolds exhibited compressive strengths within the range of cancellous bone, with the highest average value of 22 +/- 4 MPa achieved by the RSA scaffolds sintered at 1300 degrees C, thanks to their greater densification and fine microstructure.
Carboxymethyl starch as a reducing and capping agent in the hydrothermal synthesis of selenium nanostructures for use with three-dimensional-printed hydrogel carriers
(ROYAL SOC, 2023-10-11) Vishakha, Vishakha; Abdellatif, Abdelmohsen Moustafa; Michalička, Jan; White, Paul B.; Lepcio, Petr; Tinoco Navarro, Lizeth Katherine; Jančář, Josef
The hydrothermal method is a cost-effective and eco-friendly route for preparing various nanomaterials. It can use a capping agent, such as a polysaccharide, to govern and define the nanoparticle morphology. Elemental selenium nanostructures (spheres and rods) were synthesized and stabilized using a tailor-made carboxymethyl starch (CMS, degree of substitution = 0.3) under hydrothermal conditions. CMS is particularly convenient because it acts simultaneously as the capping and reducing agent, as verified by several analytical techniques, while the reaction relies entirely on green solvents. Furthermore, the effect of sodium selenite concentration, reaction time and temperature on the nanoparticle size, morphology, microstructure and chemical composition was investigated to identify the ideal synthesis conditions. A pilot experiment demonstrated the feasibility of implementing the synthesized nanoparticles into vat photopolymerization three-dimensional-printed hydrogel carriers based on 2-hydroxyethyl methacrylate (HEMA). When submersed into the water, the subsequent particle release was confirmed by dynamic light scattering (DLS), promising great potential for use in bio-three-dimensional printing and other biomedical applications.
On energetics of allotrope transformations in transition-metal diborides via plane-by-plane shearing
(Elsevier, 2023-06-29) Leiner, Thomas; Koutná, Nikola; Janovec, Jozef; Zelený, Martin; Mayrhofer, Paul; Holec, David
Transition metal diborides crystallize in the a, y, or w type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as different stackings of the transition metal planes and suppose they can transform from one into another by a displacive transformation. Employing first-principles calculations, we simulate sliding of individual planes in the group IV-VII transition metal diborides along a transformation pathway connecting the a, y, and w structure. Chemistry-related trends are predicted in terms of energetic and structural changes along a transformation pathway, together with the mechanical and dynamical stability of the different stackings. Our results suggest that MnB2 and MoB2 possess the overall lowest sliding barriers among the investigated TMB2s. Furthermore, we discuss trends in strength and ductility indicators, including Young's modulus or Cauchy pressure, derived from elastic constants.
Constant plane shift model: Structure analysis of martensitic phases in Ni50Mn27Ga22Fe1 beyond non-modulated building blocks
(Elsevier, 2023-05-30) Vinogradova, Mariia; Sozinov, Alexei; Straka, Ladislav; Veřtát, Petr; Heczko, Oleg; Zelený, Martin; Chulist, Robert; Lähderanta, Erkki; Ullakko, Kari
Martensites of Ni-Mn-Ga-based alloys consist of hierarchical twinning domains spanning from micro-to nanoscale. This affects the diffraction pattern and thus can decrease the accuracy of the determination of the crystal structure. We propose a method to obtain different martensitic phases in Ni-Mn-Ga-Fe alloy with simplified variant microstructures and domain sizes of more than 2 micrometers. The use of simplified variant microstructures allows the influence of nanometer-scale domains on diffraction line position to be circumvented and enabls the comparison of the lattice parameters of non-modulated (NM), five-layered modulated (10M), and seven-layered (14M) phases in the same temperature range due to the large hysteresis of the intermartensitic transformations. It is found that the short crystallo-graphic axes in NM, 14M, and 10M martensites at the same temperature have different lengths. As a result, equilibrium NM structure building blocks cannot be used to build the crystal structures of 14M and 10M martensites. Instead, we introduce a constant plane shift model with identical shift values of the nearest planes (110) along [(1) over bar 10] or [1 (1) over bar0] as a replacement for the tetragonal building blocks model. The work demonstrates that plane shift values differ dramatically between mar-tensites, which agrees with ab initio calculations. The application of the constant plane shift and hard sphere models in modulated lattices for atomic-level twinning considerations is discussed.
Impact of d-states on transition metal impurity diffusion in TiN
(Springer Nature, 2023-05-22) Nayak, Ganesh Kumar; Holec, David; Zelený, Martin
In this work, we studied the energetics of diffusion-related quantities of transition-metal impurities in TiN, a prototype ceramic protective coating. We use ab-initio calculations to construct a database of impurity formation energies, vacancy-impurity binding energies, migration, and activation energies of 3d and selected 4d and 5d elements for the vacancy-mediated diffusion process. The obtained trends suggest that the trends in migration and activation energies are not fully anti-correlated with the size of the migration atom. We argue that this is caused by a strong impact of chemistry in terms of binding. We quantified this effect for selected cases using the density of electronic states, Crystal Orbital Hamiltonian Population analysis, and charge density analysis. Our results show that the bonding of impurities in the initial state of a diffusion jump (equilibrium lattice position), as well as the charge directionality at the transition state (energy maximum along the diffusion jump pathway), significantly impact the activation energies.

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