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Defining heat treatments for compositionally functionally graded materials (FGMs) is challenging due to varying processing conditions in terminal alloys and gradient regions. In the present work, we studied the impact of heat treatments on phase transformations and the resulting mechanical properties along an FGM grading from stainless steel 304L (SS304L) to Inconel 625 (IN625) FGM fabricated using directed energy deposition (DED) additive manufacturing (AM). We applied heat treatments at 700 °C, 900 °C, and 1150 °C and the microstructure and hardness, as a function of layer-wise composition and applied heat treatment, were characterized. The applicability of computational methods previously developed by the team to predict experimentally observed phases by the hybrid Scheil-equilibrium approach was evaluated. This approach improves the accuracy of predicting phases formed after heat treatment compared to equilibrium thermodynamic calculations using the overall layer compositions and provides a simple pathway to assist in designing heat treatment for FGMs. 

The Fe-Nb and Fe-Nb-Ni systems are remodeled using updated sublattice models for the topologically close packed (TCP) phases of Laves_C14, δ and μ with new experimental data and first-principles and phonon calculations based on density functional theory (DFT). Experimental techniques are used to determine phase compositions and tie-lines in the Fe-Nb-Ni system. The three-, three-, and five- sublattice models are used for Laves_C14, δ, and μ phases, respectively. DFT calculations are employed to predict thermochemical data as a function of temperature for Laves_C14, δ, and μ phases. The new thermodynamic description of the Fe-Nb-Ni system includes a new hexagonal phase named - hP24 - and the updates for the Fe-Nb system and reproduces better the experimental and computational thermochemical and phase equilibrium data from the present study and the literature. The new results will improve thermodynamic predictions of TCP and other phases in both Fe-based and Ni-based alloy systems. 

A database for the Cr-Ni-V system was constructed by modeling the binary Cr-V and ternary Cr-Ni-V systems using the CALPHAD approach aided by density functional theory (DFT)-based first-principles calculations and ab initio molecular dynamics (AIMD) simulations. To validate this new database, a functionally graded material (FGM) using Ni-20Cr and V was fabricated using directed energy deposition additive manufacturing (DED AM) and experimentally characterized. The deposited Ni-20Cr was pure fcc phase, while increasing V content across the gradient resulted in sigma phase formation, followed by bcc phase formation. The experimentally measured phases were compared with CALPHAD computations made using a Cr-Ni-V thermodynamic database from the literature and the database developed in the present work. The newly developed database was shown to better predict the experimentally observed phases due to its accurate modeling of binary systems within the database and the ternary liquid phase, which is critical for accurate Scheil calculations. 

The tunable properties of thermoplastic elastomers (TPEs), through polymer chemistry manipulations, enable these technologically critical materials to be employed in a broad range of applications. The need to “dial-in” the mechanical properties and responses of TPEs generally requires the design and synthesis of new macromolecules. In these designs, TPEs with nonlinear macromolecular architectures outperform the mechanical properties of their linear copolymer counterparts, but the differences in deformation mechanism providing enhanced performance are unknown. Here, in situ small-angle X-ray scattering (SAXS) measurements during uniaxial extension reveal distinct deformation mechanisms between a commercially available linear poly(styrene)-poly(butadiene)-poly(styrene) (SBS) triblock copolymer and the grafted SBS version containing grafted poly(styrene) (PS) chains from the poly(butadiene) (PBD) mid-block. The neat SBS (φSBS = 100%) sample deforms congruently with the macroscopic dimensions with the domain spacing between spheres increasing and decreasing along and traverse to the stretch direction, respectively. At high extensions, end segment pullout from the PS-rich domains is detected, which is indicated by a disordering of SBS. Conversely, the PS-grafted SBS that is 30 vol% SBS and 70% styrene (φSBS = 30%) exhibits a lamellar morphology and in situ SAXS measurements reveal an unexpected deformation mechanism. During deformation there are two simultaneous processes: significant lamellar domain rearrangement to preferentially orient the lamellae planes parallel to the stretch direction and crazing. The samples whiten at high strains as expected for crazing, which corresponds with the emergence of features in the two-dimensional SAXS pattern during stretching consistent with fibril-like structures that bridge the voids in crazes. The significant domain rearrangement in the grafted copolymers is attributed to the new junctions formed across multiple PS domains by the grafts of a single chain. The in situ SAXS measurements provide insights into the enhanced mechanical properties of grafted copolymers that arise through improved physical crosslinking that leads to nanostructured domain reorientation for self-reinforcement and craze formation where fibrils help to strengthen the polymer. 

In functionally graded materials (FGMs) fabricated using directed energy deposition (DED) additive manufacturing (AM), cracks may form due to interdendritic stress during solidification, the formation of deleterious phases, or the buildup of residual stresses. This study builds on our previously proposed concept of FGM feasibility diagrams to identify gradient pathways that avoid deleterious phases in FGMs by also considering hot cracking. Here, five hot cracking criteria were integrated into the feasibility diagrams, and equilibrium simulations were carried out based on Scheil results (termed hybrid Scheil-equilibrium simulation) to predict phase formation below the solidus temperature considering solidification micro-segregation. The new feasibility diagrams were applied to four previously studied FGMs, and the newly proposed approach predicted high crack susceptibility, detrimental phase formation, or interdendritic BCC phase formation in the experimentally observed cracking region. This demonstrates the utility of the proposed framework for crack prediction in the design of future FGMs gradient pathways. 

This study investigates the disparate impact of internal pores on the fracture behavior of two metal alloys fabricated via laser powder bed fusion (L-PBF) additive manufacturing (AM)—316L stainless steel and Ti-6Al-4V. Data from mechanical tests over a range of stress states for dense samples and those with intentionally introduced penny-shaped pores of various diameters were used to contrast the combined impact of pore size and stress state on the fracture behavior of these two materials. The fracture data were used to calibrate and compare multiple fracture models (Mohr-Coulomb, Hosford-Coulomb, and maximum stress criteria), with results compared in equivalent stress (versus stress triaxiality and Lode angle) space, as well as in their conversions to equivalent strain space. For L-PBF 316L, the strain-based fracture models captured the stress state dependent failure behavior up to the largest pore size studied (2400 µm diameter, 16% cross-sectional area of gauge region), while for L-PBF Ti-6Al-4V, the stress-based fracture models better captured the change in failure behavior with pore size up to the largest pore size studied. This difference can be attributed to the relatively high ductility of 316L stainless steel, for which all samples underwent significant plastic deformation prior to failure, contrasted with the relatively low ductility of Ti-6Al-4V, for which, with increasing pore size, the displacement to failure was dominated by elastic deformation.