The importance of taking into account directional solidification of grains formed during 3D printing is determined by a substantial influence of their crystallographic orientation on the mechanical properties of a loaded material. This issue is studied in the present study using molecular dynamics simulations. The compression of an FCC single crystal of aluminum bronze was performed along the axis. A Ni single crystal, which is characterized by higher stacking fault energy (SFE) than aluminum bronze, was also considered. It was found that the first dislocations started to move earlier in the material with lower SFE, in which the slip of two Shockley partials was observed. In the case of the material with higher SFE, the slip of a full dislocation occurred via successive splitting of its segments into partial dislocations. Regardless of the SFE value, the deformation was primarily occurred by means of the formation of dislocation complexes involved stair-rod dislocations and partial dislocations on adjacent slip planes. Hardening and softening segments of the calculated stress–strain curve were shown to correspond to the periods of hindering of dislocations at dislocation pileups and dislocation movement between them. The simulation results well agree with the experimental findings.

When working out 3D building-up modes, it is necessary to predict the material properties of the resulting products. For this purpose, the crystallography of aluminum bronze grains after electron beam melting has been studied by EBSD analysis methods. To estimate the possibility of sample form changes by pressure treatment, we simulated structural changes by the method of molecular dynamics during deformation by compression of individual grains of established growth orientations. The analysis was carried out for free lateral faces and grain deformation in confined conditions. Simulation and experiments on single crystals with free lateral faces revealed the occurrence of stepwise deformation in different parts of the crystal and its division into deformation domains. Each domain is characterized by a shear along a certain slip system with the maximum Schmidt factor. Blocking the shear towards the lateral faces leads to selectivity of the shear along the slip systems that provide the required shape change. Based on the simulation results, the relationship between stress–strain curves and structural characteristics is traced. A higher degree of strain hardening and a higher density of defects were found upon deformation in confined conditions. The deformation of the columnar grains of the built material occurs agreed with the systems with the maximum Schmidt factor.

To obtain products by using additive manufacturing (AM) methods, it is necessary to take into account the features of the formed internal structure of the material. The internal structure depends on the 3D printing parameters. To predict it, it is effective to use computer modeling methods. For this purpose, using the example of aluminum bronze, the influence of the base structure and heat input during surfacing on the grain structure of the deposited layers was studied. To create numerical models, we used data obtained from electron backscatter diffraction (EBSD) analysis of samples. The heterogeneity of the formation of the structure in each selected zone is established, which indicates the heterogeneity of heat input in local areas of the material in one mode of surfacing. For typical cases of crystallization, modeling using the molecular dynamics (MD) method of crystallization processes with different heat inputs to the base with characteristics specified based on experimental data was carried out. It was established that the amount of heat input determines the degree of melting and the inherited defectiveness of growing crystals. The formation of misorientation boundaries and crystallization centers of new grains is determined by the conditions of joint growth of grains with given crystallographic parameters of the computational model. The grain structure obtained as a result of simulation is consistent with the experimentally observed structure of the samples.

Water distribution in the structure of vein quartz formed as a result of successive plastic deformations associated with dislocation slip and subsequent recrystallization was estimated using infrared microspectroscopic (μFTIR) mapping. Water contained in quartz demonstrates a broad absorption band in the IR range at 2800–3750 cm⁻¹, which indicates its molecular state and suggests the presence of water bearing water inclusions. In addition to water, the presence of an absorption band located at 2341 cm⁻¹ seems to be due to the presence of carbon dioxide in a molecular state. A necessary step before assessing the distribution of volatile components in the quartz structure was to calibrate the boundaries obtained by calculating the intensity ratios of the peaks at 1118 and 1160 cm⁻¹ in the reflectance spectrum and using electron back scatter diffraction (EBSD). A variety of fluid distributions in different elements of the structure was observed. At medium temperatures and medium strain rates, dislocation mass transfer is effective during dislocation slip. At low strain rates and elevated temperatures, the contribution of diffusion creep gradually increases, which facilitates the interaction of volatile components with migrating boundaries. It was found that in the process of successive rearrangements, migration of fluid components occurs within the main elements of the structure due to the redistribution of dislocations between defects of different scale levels. Redistribution of fluid from fluid inclusions as a result of plastic deformations in the quartz structure is one of the ways of relaxing intracrystalline stresses during strengthening of the structure.

To obtain a given structure in 3D building-up modes, it is necessary to use optimal surfacing modes that determine the amount of heat input in local areas. For this purpose, aluminum bronze was surfacing onto a deformed base and the structure and its characteristics in the surfacing and heat-affected zones were studied by the EBSD method. The heterogeneity of the formation of the structure in each selected zone is established, which indicates the heterogeneity of heat input in local areas of the material in one mode of surfacing. For typical cases of crystallization, a molecular dynamics simulation of crystallization processes with different heat input to the base with characteristics specified based on experimental data was carried out. It has been established that the amount of heat input determines the degree of melting and the inherited defectiveness of growing crystals. The formation of misorientation boundaries and crystallization centers of new grains is determined by the conditions of joint growth of grains with given crystallographic parameters of the computational model. Numerical calculations agree with the experimentally observed results.

Bone is constructed of mineral platelets surrounding and lying between collagen fibrils. TEM images of ion-beam milled sections of long bones of humans and other terrestrial vertebrates cut normal to the axes of collagen fibrils display ~5nm thick polycrystalline mineral platelets (MPs) arranged either as stacks of MPs wrapping closely around collagen fibrils, or as stacks of curved MPs lying between the fibrils. Previous finite-element modelling showed that circular cylinders composed of MPs would contribute to the torsional and bending stiffness of bone. Here we used TEM to study sections of cortical bone of long bones cut normal to collagen fibrils. We found closed loops up to 570 nm in diameter on their long axis. They consist of stacks of2-5 MPs, and are mostly elliptical in form; while some are almost circular. They enclose random arrangements of cylindrical collagen fibrils closely surrounded by thicker stacks of MPs. The loops are cross sections of quasi-cylindrical columns extending for unknown distances above and below the plane of the section. The columns make up about 1/3 of the volume of cortical bone. They would contribute to the stiffness of the bone with respect to torsion and bending, and presumably evolved for that reason.