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DOE OSTI2019

Combining STM, RAIRS and TPD to Decipher the Dispersion and Interactions Between Active Sites in RhCu Single-Atom Alloys

Single-atom alloys are a new class of heterogeneous catalyst in which trace amounts of metal dopants exist as individual, isolated sites in a host metal. In this study, we examine RhCu, a new single-atom alloy with a combination of scanning tunneling microscopy, reflectance absorbance infrared spectroscopy, and temperature programed desorption to understand the atomic structure of the alloy and correlate this with the behavior of CO, a common probe molecule. Here, we find that Rh alloys into Cu(111) preferentially from step edges. As such, step density plays an important role in the vibrational structure of CO on isolated Rh sites. We observe that atomically dispersed Rh sites can be close enough together to have dipole-dipole coupling interactions. Together, this combined experimental approach enables us to understand the alloying mechanism of Rh with Cu and yields important signatures of the atomic sites that are useful in benchmarking CO vibrational data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Cu Based Dilute Alloys for Tuning the C 2+ Selectivity of Electrochemical CO 2 Reduction

Electrochemical CO 2 reduction is a promising technology for replacing fossil fuel feedstocks in the chemical industry but further improvements in catalyst selectivity need to be made. So far, only copper-based catalysts have shown efficient conversion of CO 2 into the desired multi-carbon (C 2+ ) products. This work explores Cu-based dilute alloys to systematically tune the energy landscape of CO 2 electrolysis toward C 2+ products. Selection of the dilute alloy components is guided by grand canonical density functional theory simulations using the calculated binding energies of the reaction intermediates CO*, CHO*, and OCCO* dimer as descriptors for the selectivity toward C 2+ products. Here, a physical vapor deposition catalyst testing platform is employed to isolate the effect of alloy composition on the C 2+ /C 1 product branching ratio without interference from catalyst morphology or catalyst integration. Six dilute alloy catalysts are prepared and tested with respect to their C 2+ /C 1 product ratio using different electrolyzer environments including selected tests in a 100-cm 2 electrolyzer. Consistent with theory, CuAl, CuB, CuGa and especially CuSc show increased selectivity toward C 2+ products by making CO dimerization energetically more favorable on the dominant Cu facets, demonstrating the power of using the dilute alloy approach to tune the selectivity of CO 2 electrolysis.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Role of Grain Boundary Cr5B3 Precipitates on Intergranular Attack in Alloy 600

It is well established that thermally treated (TT) alloy 600 exhibits superior resistance to intergranular stress corrosion cracking (IGSCC) in pressurized water reactor (PWR) primary water environments than do solution annealed (SA) and mill annealed (MA) equivalents of the same material. This improved resistance is nominally ascribed to the prevalence of grain boundary (GB) Cr-carbide precipitates (M7C3 or M23C6). In this study, we perform high-resolution characterization by scanning transmission electron microscopy (STEM) and atom probe tomography (APT) on a heat of alloy 600 with a very low concentration of C (0.01 at.%) and a modest B concentration (46 appm). After SA+TT annealing, this heat exhibits IG Cr-boride precipitates (Cr5B3) in the absence of Cr carbides. Despite IG precipitation of Cr5B3, the pristine GB shows no measurable Cr depletion and B remains segregated at the GB. During intergranular attack (IGA) in PWR primary water at 360 °C, the Cr5B3 precipitates dissolve rapidly. The observed IGA is subtly different from what is typical for alloy 600, specifically with higher concentrations of Li and B within the corrosion oxides while the GB ahead exhibits less depletion of oxidizing species (e.g. Cr, Fe, Si and B) than other alloy 600 heats. Together these observations suggest that IG precipitation of Cr5B3 in the absence of Cr carbides has a neutral to slightly positive effect on the IG corrosion resistance of alloy 600 GBs in PWR primary water.

alloy 600, APT, TEM↗

DOE OSTI2018

First-Principle Study of the Electronic and Magnetic Properties of Nd{sub 1−x}La{sub x}FeSi Alloys (x = 0, 0.25, 0.50, 0.75, and 1)

The structural, electronic, and magnetic properties of Nd{sub 1−x}La{sub x}FeSi (x = 0, 0.25, 0.50, 0.75, and 1) alloys are investigated based on the first-principle density functional theory by using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated with local density approximation (LDA). In addition, to treat localization of 4f-electrons properly, the LDA + U approach (where U is the Hubbard correlation term) is also employed. The calculated structural, electronic, and magnetic properties of these alloys within LDA and LDA + U approaches are compared. The calculated lattice constants of these alloys as a function of x within the LDA + U approach are in the best agreement with linear Vegard’s rule. Most importantly, we focus on the magnetic properties of these alloys and find that the magnetic interaction between Nd atoms is the Rudermen-Kittel-Kasuya-Yosida (RKKY) interaction type. Iron does not carry magnetic moment in these alloys and has just an induced small magnetic moment from Nd atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Study of the Electronic Structure, Magnetic and Elastic Properties and Half-Metallic Stability on Variation of Lattice Constants for CoFeCrZ (Z = P, As, Sb) Heusler Alloys

Structural, elastic, magnetic and electronic properties of CoFeCrZ (Z = P, As, Sb) Heusler alloys in their YI-type structure have been computed by density functional theory-based WIEN2k code within generalized gradient approximation for exchange correlation functions. Values of formation energy and elastic constants verify the stability of these alloys. True half metallic ferromagnetic behaviour with 100% spin polarization and good band gap in the minority spin are obtained for all the alloys. Magnetic moment of these alloys is 4.00 μ{sub B}, which matches well with the value predicted from Slater-Pauling rule. Half-metallicity is maintained over a wide range of lattice constants making these alloys promising for spintronics device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Effect of Si on the Glass Formation and Magnetic Properties of High-Iron Fe–Zr–Si Alloys

High-iron Fe–Zr–Si amorphous ribbons were fabricated through the melt-spun technique. Then, the effects of Si content on the glass-forming ability and magnetic properties of Fe{sub 90−x}Zr{sub 10}Si{sub x} (x = 1, 2, 3, 4, 5, 10) alloys were investigated. Results showed that the amorphous structure only formed in an alloy composition of 3 at.% Si. Moreover, α-Fe(Si) and Fe{sub 3}Zr phase appeared gradually when Si was added. Fe{sub 87}Zr{sub 10}Si{sub 3} alloy is a unique amorphous structure in Fe{sub 90−x}Zr{sub 10}Si{sub x} ribbons. The peak temperatures of the two crystallization stages were 464 and 600 {sup ∘}C. The saturation magnetization (M{sub s}) values of the alloys ranged from 91.2 to 132.3 emu/g, and all had an initial increase before decreasing and their coercivity (H{sub c}) values increased with increased Si content. The Fe{sub 87}Zr{sub 10}Si{sub 3} amorphous alloy exhibited a low H{sub c} value of approximately 39.1 A/m, which shows good magnetic properties in the as-quenched state. After annealing, the M{sub s} of the amorphous sample considerably improved, particularly reaching 165.3 emu/g at 600 {sup ∘}C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

The Effect of Hf Substituting for Cu on the Glass-Forming Ability, Crystallization Behavior, and Saturation Magnetization in Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1−x}Hf{sub x} Alloys

The effect of Hf substituting for Cu on the glass-forming ability (GFA), crystallization behavior, and saturation magnetization (M{sub s}) in Fe-rich Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1−x}Hf{sub x} alloys has been investigated. The result shows that the addition of Hf plays a positive role in improving GFA, and the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 0.5}Hf{sub 0.5} alloy ribbon shows an entirely amorphous structure. Both the ribbons of Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} and Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 0.5}Hf{sub 0.5} have two obviously exothermic crystallization peaks, and the addition of Hf improves the onset temperatures of both first and second crystallization peaks, and leads to the improvement of the thermal stability of the amorphous alloys. For the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 0.5}Hf{sub 0.5} ribbon, after annealing at 623 K, crystallization seeds with sizes of 2–4 nm are found and the initial crystallization has occurred; as the annealing temperature is increased to 723 and 823 K, the size distribution of most of the grains is about 20 nm and bigger than 20 nm, respectively. The M{sub s} of the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 0.5}Hf{sub 0.5} ribbon is about 154 emu/g, which is obviously lower than 205 emu/g of the Fe{sub 85}Si{sub 2}B{sub 8}P{sub 4}Cu{sub 1} ribbon. However, after annealing at 723 K, the M{sub s} increases to 212 emu/g for the former alloy. The newly developed amorphous/nanocrystalline Fe-Si-B-P-Cu-Hf alloy with excellent soft magnetic properties shows a potential application for substituting partial Si steels.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Alloy-assisted Auger recombination in InGaN

It has been numerically investigated the effect of alloying on the Auger recombination rate in wurtzite type n-InGaN. In order to explicitly take into account the effect of alloy disorder, the calculations have been performed with a 256-atom supercell that includes In and Ga atoms randomly distributed over the supercell sites to obtain a given composition. A full band structure (no band scissors-shifting) and high-dense inhomogeneous k-point grid were used to improve the accuracy of the calculations. We show that the large number of allowed interband Auger transitions originated by the breaking of the translational periodicity plays a crucial role in the wide band gap InGaN alloys. The alloy-assisted Auger coefficients for these alloys are in the 1.0 × 10{sup −32}–4.7 × 10{sup −31} cm{sup 6}/s range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Lessons Learned in Employing Data Analytics to Predict Oxidation Kinetics and Spallation Behavior of High-Temperature NiCr-Based Alloys

Machine learning (ML) can offer many advantages in predicting material properties over traditional materials development methods based solely on limited experimental investigations or physical-based simulations with the capability to reduce development cost, risk, and time. However, so far, limited efforts have been made to predict alloy oxidation kinetics and spallation behavior via ML due to the lack of consistently measured and sufficient experimental data and the inherent complexity in oxidation behavior of multicomponent high-temperature alloys. A previous study reported the ability of ML to predict oxidation kinetics of NiCr-based alloys as a function of alloy composition and operating conditions. Here, the performance of a ML model in predicting rate constants and spallation probability was evaluated in light of the roles of the data distribution of the experimental dataset (data analytics), the alloy composition, the exposure environment and the chosen oxidation approach to extracting kinetic values from the measured mass changes (but using either a simple parabolic law or a statistical cyclic oxidation model). Potential strategies to improve the predictions and enhance the extrapolative capability of the previously trained model will be discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Differences in Oxidation Behavior of Conventionally Cast and Additively Manufactured Co-Base Alloy MAR-M-509

High-temperature oxidation behavior of conventionally cast and additively manufactured (AM) Co-base alloy MAR-M-509 was compared in the present study. The specimens were exposed in air at 1000 °C and characterized by means of scanning electron microscopy equipped with energy/wavelength dispersive x-ray spectroscopy (EDX/WDX) and electron backscatter diffraction as well as transmission electron microscopy. Substantial differences in the oxidation processes of two alloy versions were observed. Faster oxidation of the cast alloy was mainly induced by (1) oxidation of coarse primary carbides, (2) internal oxidation and nitridation processes and (3) incorporation of other alloy constituents (e.g., Co, Ni, W) into the Cr-oxide scale. AM specimens, in contrast, formed a more homogeneous, thinner and better adherent external oxide scale. The results are discussed in terms of differences in the chemical composition and alloy microstructure, including the grain size distribution in the material and the morphology of the strengthening precipitate phases.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Liquid-Phase Surface Alloying of Copper with Stainless Steel Using Low-Energy, High-Current Electron Beam

The paper deals with the formation of the stainless steel-copper surface alloy which occurs during the single vacuum cycle. Deposition of the stainless steel film onto a copper substrate is performed via successive magnetron sputtering followed by its liquid-phase mixing with copper using the low-energy, high-current electron beam of microsecond length. Numerical calculations are used to identify the optimum irradiation modes for the surface alloying. It is found that the optimum irradiation modes provide the homogeneous surface alloying, and the copper concentration in the obtained layer increases with the increase in energy density of the low-energy, high-current electron beam. The formation of the stainless steel-copper surface alloy increases the wear resistance of copper specimens by 7.5 times as compared to the original specimens. In addition, it is ascertained that the wear resistance of the surface alloy exceeds that of the common film coating (1 μm) more than 5 times.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Strontium Effects on the Formation of Iron-Intermetallic Phases in Secondary Al–9Si–0.6Fe Alloys

The presence and morphology of Fe-containing intermetallic phases affect the mechanical properties of aluminum alloys, especially in secondary Al–Si-based cast alloys. Although strontium (Sr) addition of 50 to 500 ppm is known to refine the needle-type eutectic silicon structure, the influence of Sr on the formation of Fe-intermetallic phases remains unclear. The present work investigates the combined additions of Sr and Mn to Al–9Si–0.6Fe–0.35Mg (All compositions are in wt pct except otherwise stated.) alloys on the formation of Fe-intermetallic phases at different solidification rates from ~ 1.5 to ~ 60 °C/s. Long and branched-type AlFeSi phase with size ranging from 50 to 120 µm are more common when solidified at the rate of 1.5 °C/s regardless of Sr and Mn additions. However, at the fast solidification rate of 60 °C/s, a 60 ppm Sr addition significantly reduced the average length of needle-shaped AlFeSi phase to less than 3 to 5 µm. Thermodynamic simulations have been performed using CALculation of PHAse Diagrams (CALPHAD) models to predict the formation of various phases and their possible interactions during solidification. The results indicated that the combination of a high solidification rate and about 60 ppm of Sr is beneficial to refining the δ-Al 3 FeSi 2 phase in Al–Si–Mg alloys containing 0.6 pctFe. As a result, this unexpected finding of Fe-intermetallic refinement by low Sr addition (~60 ppm) provides an important guide in designing secondary alloys for sustainable casting applications.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Transient Rheological Behavior of Semisolid SEED-Processed 7075 Aluminum Alloys in Rapid Compression

The transient rheological behavior and microstructure evolution of semisolid SEED-processed 7075 aluminum alloys were studied using the rapid compression tests. The effects of the TiB{sub 2} grain refinement on the grain morphology and size of semisolid slurries were investigated. Results indicated that the grain refiner could reduce the grain size and improve the globularity of α-Al grains. The grain-refined alloy can be easily deformed at a wide range of solid contents (0.42 to 0.53 Fs), in which the deformation level appears to be independent from the solid content. Under the transient state, the apparent viscosity decreased with increasing shear rate to a minimum value and followed by an increase as the shear rate decreased. The apparent viscosity of the base alloy exhibited a dependency on the solid content, while the apparent viscosity of the grain-refined alloy in the decreasing or increasing shear rate periods was not substantially influenced by the solid content. The viscosity as a function of applied shear rate can be described using the power law viscosity model. The differences in the flow behavior index (n) and the consistency index (k) for two alloys were discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Oxide Solubility Minimum in Liquid Fe-M-O Alloy

The origin of the solubility minimum of oxide (M{sub x}O{sub y}) in liquid Fe-M-O alloy was investigated, and the minimum was predicted based on thermodynamic calculations. Due to the characteristic property of activities of M and O in the liquid, a maximum exists in the product between the two activities if the affinity of M to O is significantly high, as most deoxidizing elements are. A critical activity product is defined, which is an indicator of the solubility minimum of the M{sub x}O{sub y} in the liquid Fe-M-O alloy according to the following relationship: max(a{sub M}{sup x}×a{sub O{sub -}{sup y}})=K{sub M{sub xO{sub y}}}×a{sub M{sub xO{sub y}}}, where the a{sub M{sub xO{sub y}}} is unity if the alloy is in equilibrium with the pure M{sub x}O{sub y}. The origin of the solubility minimum was explained using the change of the activity product by composition. Available CALPHAD assessments for several binary Fe-M liquid alloys and Wagner’s solvation shell model were combined to calculate the activity product in the Fe-M-O alloy, which can be used to predict the solubility minimum of M{sub x}O{sub y}. A favorable agreement was obtained when M=Al, B, Cr, Mn, Nb, Si, Ta, Ti, V, and Zr. The Gibbs energy of dissolution of O in pure liquid M (Δg{sub O{sub -(M)}{sup ∘}}) and the Gibbs energy of the formation of M{sub x}O{sub y} per mole of atoms (Δg{sub M{sub xO{sub y}{sup ∘}}}/(x+y)) play important roles in determining the solubility minimum, as long as an interaction between Fe and M is less significant than the interaction between metal (Fe and M) and O. Predictions of the solubility minima of CaO and MgO were not satisfactory, requiring further improvement of the present analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Effect of Aging Treatment on the Precipitation Behavior and Mechanical Properties of Mg-9Gd-3Y-1.5Zn-0.5Zr Alloy

Aging heat treatments of an extruded Mg-9Gd-3Y-1.5Zn-0.5Zr (wt.%) alloy at 200, 225, and 250 °C for various times were studied. The results show that dynamic recrystallization (DRX) occurred during the extrusion process and the alloy exhibited a significant aging hardening response at temperatures ranging from 200 to 225 °C. The precipitation sequence of the alloy at 225 °C was supersaturated solid solution (SSSS) → β″ (D0{sub 19}, Mg{sub 3}RE) → β′ (bco, Mg{sub 15}RE{sub 3}), where the β′ phase was the primary precipitated phase. A large amount of discontinuous lamellar-shaped 14H-structure long period stacking ordered (LPSO) phase was also observed in the α-Mg matrix before and after aging treatments. Owing to the combined strengthening effect of fine DRXed grains, β′ nanoparticles, and widespread LPSO phases, the ultimate tensile strength and tensile yield strength of the peak-aged extruded alloy reached 409 and 303 MPa, respectively. The elongation in this circumstance was ~7.1%, which was slightly lower than that of the alloy before aging treatment.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Analysis of Plastic Flow Instability During Superplastic Deformation of the Zn-Al Eutectoid Alloy Modified with 2 wt.% Cu

The aim of this work is to analyze the plastic flow instability in Zn-21Al-2Cu alloy deformed under 10{sup −3} s{sup −1} and 513 K, which are optimum conditions for inducing superplastic behavior in this alloy. An evaluation using the Hart and Wilkinson–Caceres criteria showed that the limited stability of plastic flow observed in this alloy is related to low values of the strain-rate sensitivity index (m) and the strain-hardening coefficient (γ), combined with the tendency of these parameters to decrease depending on true strain (ε). The reduction in m and γ values could be associated with the early onset of plastic instability and with microstructural changes observed as function of the strain. Grain growth induced by deformation seems to be important during the first stage of deformation of this alloy. However, when ε > 0.4 this growth is accompanied by other microstructural rearrangements. These results suggest that in this alloy, a grain boundary sliding mechanism acts to allow a steady superplastic flow only for ε < 0.4. For ε values between 0.4 and 0.7, observed occurrences of microstructural changes and severe neck formation lead to the supposition that there is a transition in the deformation mechanism. These changes are more evident when ε > 0.7 as another mechanism is thought to take over.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Effects of Tungsten Addition on the Microstructure and Mechanical Properties of Near-Eutectic AlCoCrFeNi{sub 2} High-Entropy Alloy

The effects of tungsten addition on the microstructure and mechanical properties of near-eutectic AlCoCrFeNi{sub 2} high-entropy alloy were investigated in this paper. The AlCoCrFeNi{sub 2}W{sub x} alloys comprised the primary BCC phase plus eutectic FCC/BCC phases. It was found that W element can both promote the formation of the primary BCC phase and act as a solid solution strengthening element. The hardness of the AlCoCrFeNi{sub 2}W{sub x} alloys increased from HV 293 to HV 356.2 with the increase in W content. The addition of W element improved the strength of alloys but reduced ductility. Thereinto, the AlCoCrFeNi{sub 2}W{sub 0.2} alloy showed the most excellent compressive properties with the fracture strength of 2785.9 MPa and the plastic strain of 0.42, respectively, which implied the potential industrial application values.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Workability Limits of Magnesium Alloy AZ31B Subjected to Equal Channel Angular Pressing

Equal channel angular pressing (ECAP) is an important severe plastic deformation process to produce ultrafine grained microstructures in metals and alloys. Magnesium and its alloys generally possess poor workability at temperatures below 250 °C. This investigation examines the influence of different passes and processing routes of ECAP on improving the workability of Mg alloy AZ31B. ECAP was carried out for three passes using a die of angle 120° using processing routes Bc and C. The operating temperature was 523 K for the first pass and 423 K for the subsequent two passes. The resultant microstructure and mechanical properties were determined. Workability of the alloy at 423 K (150 °C) was determined using upsetting experiments on cylindrical specimens machined from the annealed and ECAPed samples. Workability limit diagrams have been constructed for the various processed conditions. The workability data generated were also analyzed using five different workability criteria (also referred to as ductile fracture models) and the material constants for these five models were evaluated. Specimens processed by two passes through route C (pass 2C) exhibits better workability compared to other passes since the workability limit line after this pass shows maximum safe working area and lies above the other workability lines. Among the five different workability criteria investigated, the Freudenthal workability criterion is more suitable for prediction of failure in this alloy.

36 MATERIALS SCIENCE↗