Many alloys made by Additive Manufacturing (AM) require careful design of post-heat treatment as an indispensable step of microstructure engineering to further enhance the performance. We developed a high-throughput approach by fabricating a long-bar sample heat-treated under a monitored gradient temperature zone for phase transformation study to accelerate the post-heat treatment development of AM alloys. This approach has been proven efficient in determining the aging temperature with peak hardness. We observed that the precipitation strengthening is predominant for the studied superalloy by laser powder bed fusion, and the grain size variation is insensitive on temperature between 605 and 825 Celcius. This new approach can be applied to post-heat treatment optimization of other materials made by AM, and further assist new alloy development.
During powder production, the pre-alloyed powder composition often deviates from the target composition leading to undesirable properties of additive manufacturing (AM) components. Therefore, we developed a method to perform high-throughput calculation and uncertainty quantification by using a CALPHAD-based ICME framework (CALPHAD: calculations of phase diagrams, ICME: integrated computational materials engineering) to optimize the composition, and took the high-strength low-alloy steel (HSLA) as a case study. We analyzed the process-structure-property relationships for 450,000 compositions ar…
The near-rapid solidification conditions during additive manufacturing can lead to selection of non-equilibrium phases. Sharp interface models via interface response functions have been used earlier to explain the microstructure selection under such solidification conditions. However, most of the sharp interface models assume linear superposition of contributions of alloying elements without considering the non-linearity associated with the phase diagram. In this report, both planar and dendritic Calphad coupled sharp interface models have been implemented and used to explain the growth-contro…
Homogenization is one of the critical stages in the post-heat treatment of additive manufacturing (AM) component to achieve uniform microstructure. During homogenization, grain coarsening could be an issue to reserve strength, which requires careful design of both time and temperature. Therefore, a proper design of homogenization becomes particularly important for AM design, for which work hardening is usually no longer an option. In this work, we discovered an intriguing phenomenon during homogenization of suction-cast and AM Inconel 718 superalloys. Through both short and long-term isotherma…
Additive manufacturing of Ni-Mn-Sn shape memory Heusler alloy -- Microstructure and magnetic properties from powder to printed parts
Technical University of Darmstadt（达姆施塔特工业大学）；University of Kassel（卡塞尔大学）；Fraunhofer Institution for Material Cycles and Resource Strategies IWKS（弗劳恩霍夫材料循环与资源策略研究所 IWKS）；TU Bergakademie Freiberg（弗莱贝格矿业技术大学）
Additive manufacturing can realize almost any designed geometry, enabling the fabrication of innovative products for advanced applications. Local electrochemical plating is a powerful approach for additive manufacturing of metal microstructures; however, previously reported data have been mostly obtained with copper, and only a few cases have been reported with other elements. In this study, we assessed the ability of fluidic force microscopy (FluidFM) to produce Ni-Mn and Ni-Co alloy structures. Once the optimal deposition potential window was determined, pillars with relatively smooth surfac…
We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric performance. We start from alloy end-points previously identified in a high-throughput computational search. An interpolation scheme is used to estimate the relative energies between different perovskite distortions for alloy compositions with a minimum of computational effort. Suggested alloys are further screened for thermodynamic stability. The screening identifi…
In this work, a numerical simulation framework is presented based on the Phase Field Method that is able to capture the evolution of heterogeneous metallic microstructures during solidification. The involved physics can prove especially useful when studying not only systems undergoing thermal gradients, such as in homogeneous systems, but also in conditions that exhibit stark spatial gradients, i.e. when these inhomogeneities are present even on a mesoscopic scale. To illustrate the capabilities of the model, in-situ alloying of a High Entropy Alloy during Laser Powder Bed Fusion is investigat…
The design of corrosion-resistant high entropy alloys (CR-HEAs) is challenging due to the alloys' virtually astrological composition space. To facilitate this, efficient and reliable high-throughput exploratory approaches are needed. Toward this end, the current work reports a first-principles-based approach exploiting the correlations between work function, surface energy, and corrosion resistance (i.e., work function and surface energy are, by definitions, proportional and inversely proportional to an alloy's inherent corrosion resistance, respectively). Two Bayesian CALPHAD models (or datab…
NiTi-based high-temperature shape memory alloys (HTSMAs) such as NiTiHf have been utilized in a broad range of applications due to their high strength and work output, as well as, their ability to increase the transformation temperatures (TTs). Recently, additive manufacturing techniques (AM) have been widely used to fabricate complex shape memory alloy components without any major modifications or tooling and has paved the way to tailor the manufacturing and fabrications of microstructure and critical properties of their final parts. NiTi alloys properties such as transformation temperatures …
Twenty-one distinct AlxCoCrFeNi alloys were rapidly prepared by laser alloying an equiatomic CoCrFeNi substrate with Al powder to create an alloy library ranging x=0.15-1.32. Variations in crystal structure, microstructure and mechanical properties were investigated using X-ray diffraction, scanning electron microscopy, scanning transmission electron microscopy and nanoindentation. With increasing Al content, the crystal structure transitioned from a disordered FCC to a mixture of disordered BCC and ordered B2 structures. While the onset of BCC/B2 formation was consistent with previously repor…
The effect of Mg content on the natural ageing of Al-Cu-Li-(Mg) alloys has been investigated on a compositionally graded material made by linear friction welding, allowing to probe Mg contents between 0 and 0.4 at.%. High throughput time-and space-resolved characterization of natural ageing kinetics has been achieved using small-angle X-ray scattering, supplemented by differential scanning calorimetry. Natural ageing results mainly in the formation of Cu-rich clusters whose characteristics strongly depend on the presence of Mg. Larger precipitates of 2 nm size also form to a lesser extent abov…
Additive manufacturing has been vastly applied to fabricate various structures of nickel-titanium (NiTi) shape memory alloys due to its flexibility to create complex structures with minimal defects. However, the microstructure heterogeneity and secondary phase formation are two main problems that impede the further application of NiTi alloys. Although post-heat treatment is usually adopted to improve or manipulate NiTi alloy properties, it cannot realize the spatial control of thermal and/or mechanical properties of NiTi alloys. To overcome the limitations of uniform post-heat treatment, this …
First-principles-based materials screening is systematically performed to discover new combinations of chemical elements possibly making shape-memory alloys (SMAs). The B2, D03, and L21 crystal structures are considered as the parent phases, and the 2H and 6M structures are considered as the martensitic phases. 3,384 binary and 3,243 ternary alloys (6,627 in total) with stoichiometric composition ratios are investigated by the materials screening in terms of energetic and dynamical stabilities of the martensitic phases as well as structural compatibility between the parent and the martensitic …
We explore a material design strategy to optimize the thermoelectric power factor. The approach is based on screening the band structure changes upon a controlled volume change. The methodology is applied to the binary silicides and germanides. We first confirm the effect in antifluorite Mg2Si and Mg2Ge where an increased power factor by alloying with Mg2Sn is experimentally established. Within a high-throughput formalism we identify six previously unreported binaries that exhibit an improvement in their transport properties with volume. Among these, hexagonal MoSi2 and orthorhombic Ca2Si and …
Insufficient availability of molten salt corrosion-resistant alloys severely limits the fruition of a variety of promising molten salt technologies that could otherwise have significant societal impacts. To accelerate alloy development for molten salt applications and develop fundamental understanding of corrosion in these environments, here we present an integrated approach using a set of high-throughput alloy synthesis, corrosion testing, and modeling coupled with automated characterization and machine learning. By using this approach, a broad range of Cr-Fe-Mn-Ni alloys were evaluated for t…
We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems where no compounds have been reported in the literature experimentally, and a few dozen of as yet unreported compounds in additional systems. Our calculations also identify stable structures at compound compositions that have been previously reported without detailed structural data and indicate that some experimentally reported compounds may actually be unst…
Conventional 3D printings are generally time-consuming and printable metal inks are rather limited. From an alternative way, we proposed a liquid phase 3D printing for quickly making metal objects. Through introducing metal alloys whose melting point is slightly above room temperature as printing inks, several representative structures spanning from one, two and three dimension to more complex patterns were demonstrated to be quickly fabricated. Compared with the air cooling in a conventional 3D printing, the liquid-phase-manufacturing offers a much higher cooling rate and thus significantly i…
From MLIPs to Microstructure: A High-Throughput Computational Framework to Design Spinodal Alloys in High-Dimensional Composition Spaces via Analytic Derivatives of CALPHAD Model Predictions
The liquid-solid diffusion couple technique, supported by phenomenological analysis and nano-indentation tests, is proposed on account of the relatively low melting points of Mg to explore the diffusion mobility and creep deformation. The potential of this strategy is demonstrated in Mg-Ga hcp alloys where Ga solute (i.e. impurity) and Mg solvent diffusions in hcp Mg-Ga alloys were both unveiled. It was followed by mapping the compressive creep behavior via nanoindentation along the composition arrays within the same Mg-Ga couple sample. The compressive creep resistance of Mg-Ga hcp alloys inc…
The current bulk materials discovery cycle has several inefficiencies from initial computational predictions through fabrication and analyses. Materials are generally evaluated in a singular fashion, relying largely on human-driven compositional choices and analysis of the volumes of generated data, thus also slowing validation of computational models. To overcome these limitations, we developed a high-throughput rapid experimental alloy development (HT-READ) methodology that comprises an integrated, closed-loop material screening process inspired by broad chemical assays and modern innovation…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have been coupled with statistical methods such as the Cluster Expansion formalism in order to construct the energy hull diagram, which helps to determine if an alloyed structure can exist in nature. Traditionally, density functional theory (DFT) has been used in such workflows. In this work we propose to use chemically accurate many-body variational Monte Carlo …
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys (CCTMCAs) that possess remarkable properties from the constituent TMCs. We adopt a high-throughput workflow performing density functional theory (DFT) calculations based on the virtual crystal approximation (VCA) model (VCA-DFT). We test the workflow by predicting properties including in-plane lattice constants, band gaps, effective masses, spin-orbit coupling (SOC…
Additive manufacturing (AM), through directed energy deposition, supports planned composition changes between locations within a single component, allowing for functionally graded materials (FGMs) to be developed and fabricated. The formation of deleterious phases along a particular composition path can cause significant cracking during the AM build process that makes the composition path unviable to produce these FGMs, but it is challenging to predict which phases will be present in as-built additively manufactured parts by analyzing only equilibrium phase relations. Solute segregation during…
We have developed a machine learning-based interatomic potential (MLIP) for the quaternary MoNbTaW (R4) and quinary MoNbTaTiW (R5) high entropy alloys (HEAs). MLIPs enabled accurate high throughput calculations of elastic and mechanical properties of various non-equimolar R4 and R5 alloys, which are otherwise very time consuming calculations when performed using density functional theory (DFT). We demonstrate that the MLIP predicted properties compare well with the DFT results on various test cases and are consistent with the available experimental data. The MLIPs are also utilized for high th…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a high-throughput computational strategy based on first-principles calculations is designed for screening corrosion-resistant binary Mg alloy with intermetallics, from both the thermodynamic and kinetic perspectives. The stable binary Mg intermetallics with low equilibrium potential difference with respect to the Mg matrix are firstly identified. Then, the hydroge…
Additive manufacturing (AM) allows printing parts of complex geometries that cannot be produced by standard technologies. Besides, AM provides the possibility to create gradient materials with different structural and physical properties. We, for the first time, printed gradient soft magnetic materials from paramagnetic powders (316L steel and Cu-12Al-2Fe (in wt.%) aluminium bronze)). The magnetic properties can be adjusted during the in-situ printing process. The saturated magnetization value of alloys reaches 49 emu g^{-1}. The changes in the magnetic properties have been attributed to the f…
Significant advances have been made in predicting new topological materials using high-throughput empirical descriptors or symmetry-based indicators. To date, these approaches have been applied to materials in existing databases, and are severely limited to systems with well-defined symmetries, leaving a much larger materials space unexplored. Using tetradymites as a prototypical class of examples, we uncover a novel two-dimensional descriptor by applying an artificial intelligence (AI) based approach for fast and reliable identification of the topological characters of a drastically expanded …
Elastocaloric cooling, which exploits the latent heat released and absorbed as stress-induced phase transformations are reversibly cycled in shape memory alloys, has recently emerged as a frontrunner in non-vapor-compression cooling technologies. The intrinsically high thermodynamic efficiency of elastocaloric materials is limited only by work hysteresis. Here, we report on creating high-performance low-hysteresis elastocaloric cooling materials via additive manufacturing of Titanium-Nickel (Ti-Ni) alloys. Contrary to established knowledge of the physical metallurgy of Ti-Ni alloys, intermetal…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be developed. In this article, we propose a novel high-throughput approach, called "LTVC", for estimating the transition temperature of a solid solution: ab-initio energies are incorporated into a mean field statistical mechanical model where an order parameter follows the evolution of disorder. The LTVC method is corroborated by Monte Carlo simulations and the res…
Due to the vast compositional space of multi-principal element alloys (MPEAs), the rational design of MPEAs for optimized microstructures is difficult. Therefore, a high-throughput first-principles study of Mo-V-Nb-Ti-Zr, a refractory MPEA, was conducted to gain insights into the underlying microstructures. Using Monte-Carlo simulations powered by cluster expansion, we uncover the principles governing the MPEA's microstructures across a large compositional space that includes non-equiatomic compositions and encompasses the constituent binaries, ternaries, and quaternaries. In the spirit of Hum…
In this work, high throughput DFT calculations are performed on the alkali metal-based half Heusler alloys; LiY$_p$Y$^\prime_{1-p}$S (Y, Y$^\prime$ = V, Cr, Mn, Fe, Co, Ni and $\mathit{p}$ = 0, 0.25, 0.5, 0.75, 1). Starting with 243 structural replica, systematic filters are designed to select the energetically and vibrationally favorable compositions by considering the contributions stemming from the magnetic alignments of the ions. Thereby, 26 dynamically stable magnetic compositions are identified, of which 10 are found to be ferromagnetic (FM), 4 antiferromagnetic (AFM) and 12 ferrimagneti…
Additive manufacturing has been adopted to process nickel-titanium shape memory alloys due to its advantages of flexibility and minimal defects. The current layer-by-layer method is accompanied by a complex temperature history, which is not beneficial to the final characteristics of shape memory alloys. In this study, a continuous directed energy deposition method has been proposed to improve microstructure uniformity. The spatial characterization of nickel-titanium shape memory alloy fabricated by continuous directed energy deposition is investigated to study the temperature history, phase co…
Additive manufacturing (AM) processes produce parts with improved physical, chemical, and mechanical properties compared to conventional manufacturing processes. In AM processes, intricate part geometries are produced from multicomponent alloy powder, in a layer-by-layer fashion with multipass laser melting, solidification, and solid-state phase transformations, in a shorter manufacturing time, with minimal surface finishing, and at a reasonable cost. However, there is an increasing need for post-processing of the manufactured parts via, for example, stress relieving heat treatment and hot iso…
The development of new engineering alloy chemistries is a time consuming and iterative process. A necessary step is characterization of the nano/microstructure to provide a link between the processing and properties of each alloy chemistry considered. One approach to accelerate the identification of optimal chemistries is to use samples containing a gradient in composition, ie. combinatorial samples, and to investigate many different chemistries at the same time. However, for engineering alloys, the final properties depend not only on chemistry but also on the path of microstructure developmen…
Machine learning for the design and prediction of soft-magnetic electromagnetic shielding FeCo-based alloys in laser cladding
Key Laboratory for Anisotropy and Texture of Materials, Ministry of Education, School of Materials Science and Engineering, Northeastern University（东北大学材料科学与工程学院各向异性和纹理材料教育部重点实验室）；Shenyang Dalu Laser Technology Co. Ltd.（沈阳大路激光科技有限公司）；The Department of Mechanical Engineering, National University of Singapore（新加坡国立大学机械工程系）
A high-throughput experimental approach is presented to extract the anisotropic interdiffusion coefficient by combining information over the composition profiles obtained by the electron probe microanalysis (EPMA) and the grain orientation spectrum by the electron backscatter diffraction (EBSD) on polycrystalline diffusion couples. Following the forward-simulation scheme, the interdiffusion coefficients in grains with diverse orientation are obtained and subsequently used to determine the anisotropic interdiffusion coefficients perpendicular (D_\perp (x)) and parallel (D_\parallel (x)) to the …
Rapid cooling rates and stochastic interactions between the heat source and feedstock in additive manufacturing (AM) result in strong anisotropy and process-induced defects deteriorating the tensile ductility and fatigue resistance of printed parts. We show that by deliberately introducing a high density of lack of fusion (LoF) defects, a processing regime that has been avoided so far, followed by pressure assisted heat treatment, we can print Ti-6Al-4V with reduced texture and exceptional properties surpassing that of wrought, cast, forged, annealed, and solution-treated and aged counterparts…
Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: {Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb}. For the experimentally observed phases in these systems we provide information about their stability at low temperatures. Keywords: Binary Alloys, Ab initio, Intermetallics, Transition Metals, Structure Prediction, Phase Stability, Magnesium, Indium, Bismuth, Antimony.
The controlled design of martensitic transformation (MT) to achieve specific properties is crucial for the innovative application of shape memory alloys (SMAs) in advanced technologies. Herein, we explore and design the MT behaviors and the mechanical properties of Ti-Nb nanocomposites by combining high-throughput phase-field simulations and machine learning (ML) approaches. Based on the systematic phase-field simulations, we obtain data sets of the mechanical properties for various nanocomposites constructed by four macroscopic degrees of freedom, which can be employed to design and optimize …
