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Manipulation of microstructure and mechanical properties during dehydrogenation of hydrogen-sintered Ti–6Al–4V
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Influence of the Composition on the Solidification Path, Microstructure Evolution and Mechanical Properties of Al-Cu-Mg Alloys
The influence of the initial composition on the solidification path, microstructure evolution, thermophysical properties and mechanical properties of Al-Cu-Mg alloys was investigated. The solidification paths of the investigated alloys were determined by analyzing the solidification structure, and then the experimentally determined paths were compared with those from the calculated results. Three of the investigated alloys experienced typical ternary eutectic solidification, and the other four alloys experienced quasiperitectic reactions. Due to differences in the initial compositions, different eutectic morphologies were formed during the solidification process. The binary eutectic phases, (α-Al + Al{sub 2}Cu) and (α-Al + Al{sub 6}CuMg{sub 4}), and the (α-Al + Al{sub 6}CuMg{sub 4} + Al{sub 8}Mg{sub 5}) ternary eutectic phase tended to exhibit divorced growth, and the (α-Al + Al{sub 2}CuMg), (α-Al + Al{sub 6}CuMg{sub 4}) and (α-Al + Al{sub 2}Cu + Al{sub 2}CuMg) eutectic phases tended to exhibit coupled growth. The results indicated that the initial composition, solidification path, microstructure and morphology could greatly affect the melting enthalpy, microhardness and compressive strength of the investigated Al-Cu-Mg alloys.
Accumulative Roll Bonding of Alloy 2205 Duplex Steel and the Accompanying Impacts on Microstructure, Texture, and Mechanical Properties
The mechanical and microstructural evolution of Alloy 2205 during severe plastic deformation is examined in this study. A combination of accumulative roll bonding (ARB) and cold rolling results in the successful formation of a nanograined dual-phase microstructure of austenite and ferrite with some transformed martensite. Severe deformation to cumulative reductions of 80.5, 92.5, 95, and 97 pct were performed. Microscopy indicates that grain dimensions in the sheet normal direction is less than 100 nm for reductions ≥ 92.5 pct. Shear banding is observed at reductions ≥ 95 pct while twinning is only observed at reductions < 92.5 pct. Neutron diffraction measurements indicated the presence of martensite for reductions ≥ 95 pct at ~ 8 pct volume fraction. Taken in conjunction, it appears that during initial ARB processing, both slip and twinning are active plastic mechanisms. As twinning becomes exhausted, martensitic transformation, slip, and intermittent shear banding account for the active plasticity mechanisms. Material hardness saturates at 92.5 pct reduction, with a maximum hardness of 45 HRC. Sub-sized tensile testing confirms this approximate hardness with measurements indicating a UTS of ~ 1440 MPa. Texture analysis of crystal orientation distributions in the plate normal direction suggest an approximate Kurdjumov–Sachs orientation relationship at all reductions above 80 pct indicating stability of the orientation relationship at high strains. The intragranular structure develops a fine scale sub-grain content with increasing deformation, resulting in a continual evolution of texture up to and including 97 pct reduction. The final structure presents strong components of Goss and rotated cube texture in both the austenite and ferrite. In this body of work we aim to compare ARB of an industrially relevant FCC/BCC system (Alloy 2205) to historical model FCC/BCC systems such as Cu/Nb.
Mechanical Properties of a Solvated Biomolecule: RGD (1FUV) Peptide
The mechanical properties of proteins/peptides play an essential role in their functionalities and implications, as well as their structure and dynamic properties. Understanding mechanical properties is pivotal to our knowledge of protein folding and the molecular basis of diverse cellular processes. Herein, we present a computational approach using ab initio quantum mechanical calculations to determine the mechanical properties—such as bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio—of a solvated Arg-Gly-Asp (RGD) peptide model. Since this peptide serves as the RGD-directed integrin recognition site and may participate in cellular adhesion, it is considered a promising small peptide for medicinal applications. This successful approach paves the way for investigating larger and more complex biomolecules.
Investigation of acoustic waves under subsurface conditions to improve the predictions of rock mechanical properties and natural fracture characteristics
Mechanical properties and natural fracture characteristics are critical to investigate for subsurface engineering applications, including carbon storage, well drilling, and stimulation, as they govern rock stability, fluid flow, and mechanical behavior under stress. This dissertation integrates experimental and machine learning approaches to enhance the prediction and understanding of these properties by analyzing acoustic wave behavior under varied subsurface conditions. First, the influence of temperature, pore pressure, and supercritical CO2 (scCO2) saturation on poroelastic properties is examined using Gray Berea sandstone samples. The results show that temperature and pore pressure significantly affect the bulk modulus and Biot’s coefficient, while scCO2 saturation impacts rock compressibility, informing strategies for effective geological carbon storage. The study extends this understanding by experimentally evaluating the impact of reservoir depletion on the dynamic mechanical properties of the emerging Caney shale in South Oklahoma with the employment of unsupervised machine learning to predict static mechanical properties across the Caney shale. Integrating petrophysical data and chemostratigraphy, the workflow—featuring K-means clustering, principal component analysis (PCA), and inverse distance weighting (IDW)—improves stratigraphic characterization and the estimation of static-to-dynamic modulus ratios, which is vital for optimizing drilling and stimulation strategies. Finally, the work explores how natural fracture characteristics in shale influence acoustic waveforms and shear wave splitting (SWS) analysis. Experimental data on fractured samples under different stress and temperature conditions, combined with machine learning models such as K-nearest neighbors (KNN) and extreme gradient boosting (XGBoost), reveal key fracture properties impacting SWS and wave propagation. Together, these studies provide a comprehensive framework for linking acoustic wave behavior with rock properties, advancing the methods for monitoring and predicting geomechanical changes. The insights offered valuable implications for safer, more efficient CO2 injection, hydrocarbon extraction, and subsurface management.
Enhancement in Mechanical Properties of Bulk Nanocrystalline Aluminum by Grain Boundary Strengthening Mechanism
In the present work, commercially pure aluminum (Al) powders were milled at cryogenic temperatures (a) without magnesium (Mg) and (b) with 5 wt.% Mg powders for different durations. The cryomilled powders were analyzed using scanning electron microscopy (SEM), transmission electron microscopy (TEM), and x-ray diffraction (XRD) to determine the changes in particle morphology, elemental composition, and crystallite size. The results showed a reduction in crystallite size with the increase in cryomilling duration. Thereafter, the spark plasma sintering (SPS) process was carried out to manufacture bulk samples. The mechanical properties of the bulk SPS samples were assessed by conducting microhardness, tensile, and fatigue tests. The Vickers microhardness tests showed improved hardness for the Al-Mg bulk samples as compared to pure Al. The Al-Mg samples also showed an increase in tensile strength with increasing cryomilling time. Fatigue test results showed an improvement in Al-Mg components' high-cycle fatigue response. Furthermore, the mechanism for the enhancement in mechanical properties as a result of crystallite size reduction and grain boundary strengthening by the addition of Mg dopant is also discussed.
Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study
Mechanical properties are very important when choosing a material for a specific application. They help to determine the range of usefulness of a material, establish the service life, and classify and identify materials. The size effect on mechanical properties has been well established numerically and experimentally. However, the role of the size effect combined with boundary and loading conditions on mechanical properties remains unknown. In this paper, by using molecular dynamics (MD) simulations with the state-of-the-art ReaxFF force field, we study mechanical properties of amorphous silica (e.g., Young’s modulus, Poisson’s ratio) as a function of domain size, full-/semi-periodic boundary condition, and tensile/compressive loading. We found that the domain-size effect on Young’s modulus and Poisson’s ratio is much more significant in semi-periodic domains compared to full-periodic domains. The results, for the first time, revealed the bimodular and anisotropic nature of amorphous silica at the atomic level. We also defined a “safe zone” regarding the domain size, where the bulk properties of amorphous silica can be reproducible, while the computational cost and accuracy are in balance.
Modeling the interfacial failure and resulting mechanical properties of z-pinned additively manufactured composites
The mechanical properties of Fused Filament Fabrication (FFF) parts are limited in the build direction, albeit advantages such as design flexibility and in-house customization. Here, in this paper, a novel z-pinning approach that enhances mechanical properties in the build direction by depositing material across multiple layers within the part was investigated through numerical simulations and validated experimentally. A finite element model for z-pinned composite structures was developed by assigning fiber-orientation dependent material properties obtained using a micromechanics approach to beads and pins. The bead-to-bead and pin-to-pin adhesions within the z-pinned structures were modeled using a cohesive traction separation law. The properties of cohesive elements for carbon fiber-reinforced polylactic acid (CF-PLA) z-pinned composites were calibrated using tensile experiments. The elastic modulus and tensile strength of CF-PLA z-pinned composites in the build direction were predicted with the developed numerical model. The numerical investigation on various geometrical parameters revealed that the largest pin volume increases the stiffness and tensile strength by 40% and thus, has the greatest influence on the mechanical properties of the z-pinned composites. The effect of z-pin geometrical parameters on the mechanical properties was summarized to aid in the design of z-pinned additively manufactured composite structures.
First-Principles Calculations of the Structural, Electronic, Optical, and Mechanical Properties of 21 Pyrophosphate Crystals
Pyrophosphate crystals have a wide array of applications in industrial and biomedical fields. However, fundamental understanding of their electronic structure, optical, and mechanical properties is still scattered and incomplete. In the present research, we report a comprehensive theoretical investigation of 21 pyrophosphates A 2 M (H 2 P 2 O 7 ) 2 •2H 2 O with either triclinic or orthorhombic crystal structure. The molecule H 2 P 2 O 7 is the dominant molecular unit, whereas A = (K, Rb, NH 4 , Tl), M = (Zn, Cu, Mg, Ni, Co, Mn), and H 2 O stand for the cation elements, transition metals, and the water molecules, respectively. The electronic structure, interatomic bonding, partial charge distribution, optical properties, and mechanical properties are investigated by first-principles calculations based on density functional theory (DFT). Most of these 21 crystals are theoretically investigated for the first time. The calculated results show a complex interplay between A, M, H 2 P 2 O 7 , and H 2 O, resulting in either metallic, half-metallic, or semi-conducting characteristics. The novel concept of total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals to correlate with the calculated properties, especially the mechanical properties. This work provides a large database for pyrophosphate crystals and a road map for potential applications of a wider variety of phosphates.
Adversarial Ensemble Modeling of Multi-modal Mechanical Properties for Iron-Based Alloys
Mechanical properties of alloys are controlled by their microstructure; and microstructure evolution is controlled by internal and external stressors. Chemical complexity during the alloy processing may result in heterogeneity and observation of multimodal performance patterns. Thus, to ensure the desired performance of stressed components it is important to understand the origin and mechanisms of such behavior. Adversarial ensemble modeling was introduced here to explain multimodal mechanical properties of the iron-based alloys. The modeling results showed that the areas of a single mechanism predominance were contiguous across the alloy compositions clustered by similarity, with sharp and persistent boundaries separating the single-mechanism domains. The marginal compositions resulted in increased competition between the adversarial models but only led to the multimodal behavior when the competing models diverged. Transparency of the clustering method allowed explicit interpretation of the chemistries leading to such competition. The adversarial ensemble was interpreted through transition from ductile to brittle microstructure.
ElasTool v3.0: Efficient computational and visualization toolkit for elastic and mechanical properties of materials
Efficient computation and visualization of elastic and mechanical properties are crucial in the selection of materials and the design of new materials. Here, the ElasTool v3.0 toolkit marks a significant advancement in the computational analysis and visualization of elastic and mechanical properties of materials, essential in material selection and design. This enhanced version extends beyond standard calculations like elastic tensor, Young's modulus, bulk modulus, and Poisson's ratio. It introduces capabilities for computing minimum thermal conductivity, linear compressibility, rendering the Christoffel equation, and elastic energy density. Notably, it integrates advanced visualization tools, including compatibility with Plotly and Elate web platforms for interactive web-based property exploration. A key feature of ElasTool v3.0 is the implementation of second-order elastic constants (SOECs) for tubular 2D-based nanostructures and nanotubes. Leveraging high-efficiency strain-matrix sets (OHESS), the toolkit now facilitates efficient computation of elastic constants and mechanical properties at both zero and finite temperatures for 1D, 2D, and 3D dimensions. ElasTool is openly accessible on GitHub: https://github.com/gmp007/elastool.
Effect of Process Parameters on the Mechanical Properties of Hastelloy X Alloy Fabricated by Selective Laser Melting
Mechanical properties of Hastelloy X alloys fabricated by selective laser melting were investigated and compared with the wrought counterpart. Nano-inclusions (Mo-rich carbides) distributed at the sub-grain boundaries in the selective laser-melted (SLMed) Hastelloy X alloy, whereas micron-scale precipitations existed in the wrought counterpart. The molten pool boundaries widely existed in the SLMed substrate, which acted as an initial site for crack and led to poor plasticity. However, the ultimate tensile strength values of the SLMed Hastelloy X alloys were around 910 MPa and much higher than the wrought counterpart (~ 750 MPa), which was mainly ascribed to the high-density dislocations enriched at the sub-grain boundaries. Process parameter effects on the mechanical properties were also delineated in this work, and the volumetric energy density for the best mechanical properties of the SLMed Hastelloy X alloy was in the range from 140 to 170 J/mm{sup 3}.
Elevated temperature mechanical properties of Inconel 617 surface oxide using nanoindentation
Inconel 617 is a principal candidate material for helium gas cooled very-high-temperature reactors with outlet temperatures of 700–950 °C. Recent findings showed that this alloy develops unique surface oxide layers especially at high temperature (HT) helium environment with distinctive wear, friction and contact properties. This study investigates the elevated temperature mechanical properties of Inconel 617 top surface layers aged in HT helium environment. Nanoindentation technique is used to obtain load-displacement graphs of the alloy top surface oxide in temperatures ranging from 25 °C up to 600 °C. In addition, using finite element analysis along with an iterative regression technique, a semi-numerical method is developed to further measure and quantify the material parameters and, in particular, time-independent and creep characteristics of the oxide. Although Young's modulus of the oxide is found to be relatively close to the bulk for the tested temperatures, the yield strength and hardness, in comparison to the bulk material, increase significantly as the material is oxidized after aging. The oxide exhibits significant softening as the temperature increases to 600 °C. Unlike the bulk material, diffusion through the grains is found to be the dominant creep mechanism for the oxide. Considerable difference between the mechanical properties of the oxide and the bulk material shows the need for accurate measurements of near surface mechanical properties, if reliable predictive contact and tribological models are sought at elevated temperatures.