Search Results (7)

Silicon–lithium clusters are promising candidates for hydrogen storage due to their lightweight composition, high gravimetric capacities, and favorable non-covalent binding characteristics. In this study, we employ density functional theory (DFT), global optimization (AUTOMATON and Kick–MEP), and Born–Oppenheimer molecular dynamics (BOMD) simulations to evaluate the structural stability and hydrogen storage performance of key Li–Si systems. The exploration of their potential energy surface (PES) reveals that the true global minima of Li₆Si₆ and Li₁₀Si₁₀ differ markedly from those of the earlier Si–Li structures proposed as structural analogs of aromatic hydrocarbons such as benzene and naphthalene. Instead, these clusters adopt compact geometries composed of one or two Si₄ (T_d) units and a Si₂ dimer, all stabilized by surrounding Li atoms. Motivated by the recurrence of the Si₄–T_d motif, we explore oligomers of Li₄Si₄, which can be viewed as electronically transmuted analogues of P₄, confirming the additive H₂ uptake across dimer, trimer, and tetramer assemblies. Within the series of Si–Li clusters evaluated, the Li₁₂Si₅ sandwich complex, featuring a σ-aromatic Si₅¹⁰⁻ ring encapsulated by two Li₆⁵⁺ moieties, achieves the highest hydrogen capacity, adsorbing 34 H₂ molecules with a gravimetric density of 23.45 wt%. Its enhanced performance arises from the high density of accessible Li⁺ adsorption sites and the electronic stabilization afforded by delocalized σ-bonding. BOMD simulations at 300 and 400 K confirm their dynamic stability and reversible storage behavior, while analysis of the interaction regions confirms that hydrogen adsorption proceeds via weak, dispersion-driven physisorption. These findings clarify the structure–property relationships in Si–Li clusters and provide a basis for designing modular, lightweight, and thermally stable hydrogen storage materials. Full article

Bone minerals may be more complex than the prevailing opinion suggests. Understanding its biomaterial properties in health and disease may address fundamental geo/biomorphological ambiguities recurrent within its calcified cancellous hierarchy of macro-, micro-, and nano-skeletal networks. (i) There is evidence that the outer mineral macroskeleton of interconnected trabeculae (150 µm diameter) is modulated according to axes of tensile stress by permeating arrays of periosteal Sharpey’s fibres (collagen type III/VI, 5–25 µm thick) studded with tenascin organiser protein. (ii) Its substructural mineral microskeleton is a reticulation of bridged and deformable calcium phosphate/carbonate microspheres (about 1 µm diameter). These organically enshrouded (e.g., bone sialoprotein, osteocalcin, osteopontin) objects, configured by the adhesive organiser protein fibronectin and tempered by trace elements (e.g., Si, Mg, Fe, Al), display differential histochemistry (e.g., acid phosphatase, carbonic anhydrase) and anomalous traits (tetracycline binding, gram-positive microbial staining and nucleic acid staining affinity). The calcified microspheres are intracellular fabrications of osteocyte cohorts developed within “switched on” Golgi cisternae prior to aggregation at the extracellular calcification front in chains and looped assemblies. (iii) Within each microsphere, a less dense centre is encircled by a mineral nanoskeleton of beaded filaments (5 nm in diameter) transmutable in electron density, with a trait for lateral fusion into ladder-like struts, stays and senescent fenestrated plates, constituting domains of microparticle slip and crystal fracture. The evidence suggests a bone mineral biosystem of integrated complexity within which a particulate assemblage at the animate: inanimate calcification front resembles a colonial construct of prokaryote-like, Golgi-fabricated objects calcified with phosphate and harbouring a resident biochemistry. A self-contained “Petrified Microbiome” is proposed to be orchestrated according to a biodynamic primordial paradigm. Full article

Recent literature has exhibited a growing interest in the utilization of ground glass powder (GP) as a supplementary cementitious material (SCM). Yet, the application of SCMs in stabilizing heavy metallic and metalloid elements remains underexplored. This research zeroes in on zinc stabilization using a binder amalgam of GP and ordinary Portland cement (OPC). This study juxtaposes the stability of zinc in a recomposed binder consisting of 30% GP and 70% OPC (denoted as 30GP-M) against a reference binder of 100% CEM I 52.5 N (labeled reference mortar, RM) across curing intervals of 1, 28, and 90 days. Remarkably, the findings indicate a heightened kinetic immobilization of Zn at 90 days in the presence of GP—surging up to 40% in contrast to RM. Advanced microstructural analyses delineate the stabilization locales for Zn, including on the periphery of hydrated C₃S particles (Zn–C₃S), within GP-reactive sites (Si*–O–Zn), and amid C–S–H gel structures, i.e., (C/Zn)–S–H. A matrix with 30% GP bolsters the hydration process of C₃S vis-à-vis the RM matrix. Probing deeper, the microstructural characterization underscores GP’s prowess in Zn immobilization, particularly at the interaction zone with the paste. In the Zn milieu, it was discerning a transmutation—some products born from the GP–Portlandite reaction morph into GP–calcium–zincate. Full article

An amount of 100 dpa Si²⁺ irradiation was used to study the effect of transmutation rhenium content on irradiated microscopic defects and hardening in W-xRe (x = 0, 1, 3, 5 and 10 wt.%) alloys at 550 °C. The increase in Re content could significantly refine the grain in the W-xRe alloys, and no obvious surface topography change could be found after high-dose irradiation via the scanning electron microscope (SEM). The micro defects induced by high-dose irradiation in W and W-3Re alloys were observed using a transmission electron microscope (TEM). Dislocation loops with a size larger than 10 nm could be found in both W and W-3Re alloy, but the distribution of them was different. The distribution of the dislocation loops was more uniform in pure W, while they seemed to be clustered around some locations in W-3Re alloy. Voids (~2.4 nm) were observed in W-3Re alloy, while no void was investigated in W. High-dose irradiation induced obvious hardening with the hardening rate between 75% and 155% in all W-xRe alloys, but W-3Re alloy had the lowest hardening rate (75%). The main reasons might be related to the smallest grain size in W-3Re alloy, which suppressed the formation of defect clusters and induced smaller hardening than that in other samples. Full article

LT21 a type of aluminum alloy used for the irradiation channel of the first heavy water research reactor (HWRR) in China. Studying the mechanical property of irradiated LT21 aluminum under actual service conditions is essential for evaluating its application property. In this paper, tensile specimens of irradiated LT21 were manufactured from the decommissioned irradiation channel of an HWRR; then, tensile tests were carried out, and then the fracture surfaces were observed. The effect of neutron irradiation on tensile behavior and the failure mechanism was analyzed by comparing the result of irradiated and unirradiated LT21 specimens. The results show that, with the thermal neutron flux increasing to 2.38 × 10²² n/cm², the YS gradually increased from the initial 158 MPa to 251 MPa, the UTS increased from 262 MPa to 321 MPa, and the elongation decreased from 28.8% to about 14.3%; the brittle fracture of the LT21 specimen appeared after irradiation, and the proportion of brittle fracture increased as the neutron fluence increased; the nanophase structures, with a size of less than 50 nm, were precipitated in the LT21 aluminum alloy after neutron irradiation. Transmutation Si is presumed to be the main cause of the radiation effect mechanism of LT21. Full article

The critical behaviour associated with the field-induced martensitic transformation heavily relies on the vacancy and transition of the magnetic phase in MnCoGe based-compounds. Due to this revelation, an intensive investigation was brought forth to study the substitution of Ge (atomic radius = 1.23 Å) by Al (atomic radius = 1.43 Å) in MnCoGe_0.97Al_0.03 alloy compound. The room-temperature X-ray diffraction indicated that the reflections were identified with the orthorhombic structure (TiNiSi-type, space group Pnma) and minor hexagonal structure (Ni₂In-type, space group P₆₃/mmc). The substitution of Al in the supersession of Ge transmuted the crystal structure from TiNiSi-type to Ni₂In-type structure. The MnCoGe_0.97Al_0.03 compound’s magnetism was driven by interactions that are long in range, as indicated by the study of the critical behaviour in the proximity of T_C. The magnetic measurement and neutron diffraction revealed that the structural transition took place with the decrease in temperature. The results from neutron diffraction signify that the transformation of the magnetic field-induced martensitic has a crucial function in producing the immense effect of magnetocaloric systems such as these. This outcome serves a critical function for investigations in the future. Full article

This study considers ethylene-glycol as a moderate ionized regular liquid whose rheological behavior can be analyzed through the relations of the Carreau stress–strain tensor. Hybrid nanoliquids are potent liquids that give better performance for heat transfer and the properties of thermo physical than regular heat transfer liquids (water, ethylene glycol, and oil) and nanoliquids by single nanomaterials. Here, a type of hybrid nanoliquid involving silicon oxide (SiO₂) and Molybdenum disulfide (MoS₂) nanoparticles with ethylene glycol as a base liquid are considered. In addition, the impact of nonlinear radiation along with Lorentz force is invoked. Similarity variables are utilized to acquire the numerical findings and their solutions for transmuting ordinary differential equations (ODEs). Using bvp4c from MATLAB, we can obtain these quantitative and numerical results of the converted nonlinear equations. The impacts of the pertinent constraints on the temperature distribution, velocity, Nusselt number, and skin friction are estimated. The outcomes indicate that the double-edged methods for the results originate from the precise values of the permeable parameters. Further, the critical values (S_c = 1.9699, 2.0700 and 2.2370) are enhanced due to the influence of the local Weissenberg number. This implies that the increasing value of the local Weissenberg number accelerate the boundary layer separation. Furthermore, a stability investigation is performed and confirms that the first solution is a physically reliable solution. Full article