First-principles study of luminescence and electronic properties of Ce-doped Y2SiO5.

The transition of energy from the 4f to the 5d state is a fundamental element driving various applications, such as phosphors and optoelectronic devices. The positioning of the 4f ground states and the 5d excited states significantly influences this energy shift. In our research, we delve into the placement of these states utilizing a hybrid density functional theory (DFT) combined with spin-orbit coupling (SOC) via the supercell method. Additionally, we scrutinize the transition energy, applying the constrained density functional theory (cDFT) approach in conjunction with the ΔSCF method. Our study illustrates that the synergy of cDFT and SOC generates a discrepancy of about 2% for Ce1 and 4% for Ce2 when comparing the calculated results to experimental data. Moreover, We have determined the positions of the 4f ground states to be 2.73 eV above the Valence Band Maximum (VBM) for Ce1 and 2.70 eV for Ce2. We also note a tight correlation between the 5d levels identified in the experimental data and the theoretical outcomes derived from wave function calculations at the CASPT2 accuracy level.

Compositional analysis of oxide-embedded III-V nanostructures.

Nanowire growth enables creation of embedded heterostructures, where one material is completely surrounded by another. Through materials-selective post-growth oxidation it is also possible to combine amorphous oxides and crystalline, e.g. III-V materials. Such oxide-embedded structures pose a challenge for compositional characterization through transmission electron microscopy since the materials will overlap in projection. Furthermore, materials electrically isolated by an embedding oxide are more sensitive to electron beam-induced alterations. Methods that can directly isolate the embedded material, preferably at reduced electron doses, will be required in this situation. Here, we analyse the performance of two such techniques-local lattice parameter measurements from high resolution micrographs and bulk plasmon energy measurements from electron energy loss spectra-by applying them to analyse InP-AlInP segments embedded in amorphous aluminium oxide. We demonstrate the complementarity of the two methods, which show an overall excellent agreement. However, in regions with residual strain, which we analyse through molecular dynamics simulations, the two techniques diverge from the true value in opposite directions.

Improvement of structural efficiency in metals by the control of topological arrangements in ultrafine and coarse grains.

Improvement of structural efficiency in various materials is critically important for sustainable society development and the efficient use of natural resources. Recently, a lot of attention in science and engineering has been attracted to heterogeneous-structure materials because of high structural efficiency. However, strategies for the efficient design of heterogenous structures are still in their infancy therefore demanding extensive exploration. In this work, two-dimensional finite-element models for pure nickel with bimodal distributions of grain sizes having 'harmonic' and 'random' spatial topological arrangements of coarse and ultrafine-grain areas are developed. The bimodal random-structure material shows heterogeneities in stress-strain distributions at all scale levels developing immediately upon loading, which leads to developing concentrations of strain and premature global plastic instability. The bimodal harmonic-structure material demonstrates strength and ductility significantly exceeding those in the bimodal random-structure as well as expectations from a rule of mixtures. The strain hardening rates also significantly exceed those in homogeneous materials while being primarily controlled by coarse-grain phase at the early, by ultrafine-grain at the later and by their compatible straining at the intermediate stages of loading. The study emphasises the importance of topological ultrafine-/coarse-grain distributions, and the continuity of the ultrafine-grain skeleton in particular.

Modeling and simulation of the mechanical response from nanoindentation test of DNA-filled viral capsids.

Viruses can be described as biological objects composed mainly of two parts: a stiff protein shell called a capsid, and a core inside the capsid containing the nucleic acid and liquid. In many double-stranded DNA bacterial viruses (aka phage), the volume ratio between the liquid and the encapsidated DNA is approximately 1:1. Due to the dominant DNA hydration force, water strongly mediates the interaction between the packaged DNA strands. Therefore, water that hydrates the DNA plays an important role in nanoindentation experiments of DNA-filled viral capsids. Nanoindentation measurements allow us to gain further insight into the nature of the hydration and electrostatic interactions between the DNA strands. With this motivation, a continuum-based numerical model for simulating the nanoindentation response of DNA-filled viral capsids is proposed here. The viral capsid is modeled as large- strain isotropic hyper-elastic material, whereas porous elasticity is adopted to capture the mechanical response of the filled viral capsid. The voids inside the viral capsid are assumed to be filled with liquid, which is modeled as a homogenous incompressible fluid. The motion of a fluid flowing through the porous medium upon capsid indentation is modeled using Darcy's law, describing the flow of fluid through a porous medium. The nanoindentation response is simulated using three-dimensional finite element analysis and the simulations are performed using the finite element code Abaqus. Force-indentation curves for empty, partially and completely DNA-filled capsids are directly compared to the experimental data for bacteriophage λ. Material parameters such as Young's modulus, shear modulus, and bulk modulus are determined by comparing computed force-indentation curves to the data from the atomic force microscopy (AFM) experiments. Predictions are made for pressure distribution inside the capsid, as well as the fluid volume ratio variation during the indentation test.

Three-dimensional simulation of nanoindentation response of viral capsids. Shape and size effects.

The nanoindentation response of empty viral capsids is modeled using three-dimensional finite element analysis. Simulation with two different geometries, spherical and icosahedral, is performed using the finite element code Abaqus. The capsids are modeled as nonlinear Hookean elastic, and both small and large deformation analysis is performed. The Young's modulus is determined by calibrating the force-indentation curve to data from atomic force microscopy (AFM) experiments. Force-indentation curves for three different viral capsids are directly compared to experimental data. Predictions are made for two additional viral capsids. The results from the simulation showed a good agreement with AFM data. The paper demonstrates that over the entire range of virus sizes (or Foppl-von Karman numbers) spherical and icosahedral models yield different force responses. In particular, it is shown that capsids with dominantly spherical shape (for low Foppl-von Karman numbers) exhibit nearly linear relationship between force and indentation, which has been experimentally observed on the viral shell studies so far. However, we predict that capsids with significant faceting (for large Foppl-von Karman numbers) and thus more pronounced icosahedral shape will exhibit rather nonlinear deformation behavior.