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DOE OSTI2015

Semiconductor/relaxor 0–3 type composites without thermal depolarization in Bi 0.5 Na 0.5 TiO 3 -based lead-free piezoceramics

Commercial lead-based piezoelectric materials raised worldwide environmental concerns in the past decade. Bi 0.5 Na 0.5 TiO 3 -based solid solution is among the most promising lead-free piezoelectric candidates; however, depolarization of these solid solutions is a longstanding obstacle for their practical applications. Here we use a strategy to defer the thermal depolarization, even render depolarization-free Bi 0.5 Na 0.5 TiO 3 -based 0–3-type composites. This is achieved by introducing semiconducting ZnO particles into the relaxor ferroelectric 0.94Bi 0.5 Na 0.5 TiO 3 –0.06BaTiO 3 matrix. The depolarization temperature increases with increasing ZnO concentration until depolarization disappears at 30 mol% ZnO. The semiconducting nature of ZnO provides charges to partially compensate the ferroelectric depolarization field. These results not only pave the way for applications of Bi 0.5 Na 0.5 TiO 3 -based piezoceramics, but also have great impact on the understanding of the mechanism of depolarization so as to provide a new design to optimize the performance of lead-free piezoelectrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Phase transitions of BaTi{sub 0.9}Rh{sub 0.1}O{sub 3±δ} perovskite-type oxides under reducing environments

Highlights: • Solid solution formation BaTi{sub 0.9}Rh{sub 0.1}O{sub 3±δ} with a new wet chemical synthesis method. • Rhodium in the BaTiO{sub 3} perovskite stabilizes the hexagonal structure. • New Rh segregation mechanism for hexagonal BaTi{sub 0.9}Rh{sub 0.1}O{sub 3±δ} upon reduction. - Abstract: Perovskite-type oxides of composition BaTi{sub 0.9}Rh{sub 0.1}O{sub 3±δ} were prepared following a new chemical route that avoids the formation of hydroxyl species and precipitation, and allows the homogeneous distribution of Rh in the final mixed metal oxide. The high dispersion of Rh and the formation of the solid solution between Rh and the BaTiO{sub 3} perovskite is confirmed by means of X-ray diffraction (XRD) and extended X-ray absorption fine structure spectroscopy (EXAFS). The presence of Rh stabilized the hexagonal BaTi{sub 0.9}Rh{sub 0.1}O{sub 3±δ} phase, which decomposes into barium orthotitanate (BaTi{sub 2}O{sub 4}) and metallic Rh° in reducing environment. This phase transition starts already at 700 °C and is only partially completed at 900 °C suggesting that part of the Rh present in the perovskite lattice might not be easily reduced by hydrogen. These aspects and further open questions are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Precipitation in cold-rolled Al–Sc–Zr and Al–Mn–Sc–Zr alloys prepared by powder metallurgy

The effects of cold-rolling on thermal, mechanical and electrical properties, microstructure and recrystallization behaviour of the AlScZr and AlMnScZr alloys prepared by powder metallurgy were studied. The powder was produced by atomising in argon with 1% oxygen and then consolidated by hot extrusion at 350 °C. The electrical resistometry and microhardness together with differential scanning calorimetry measurements were compared with microstructure development observed by transmission and scanning electron microscopy, X-ray diffraction and electron backscatter diffraction. Fine (sub)grain structure developed and fine coherent Al{sub 3}Sc and/or Al{sub 3}(Sc,Zr) particles precipitated during extrusion at 350 °C in the alloys studied. Additional precipitation of the Al{sub 3}Sc and/or Al{sub 3}(Sc,Zr) particles and/or their coarsening was slightly facilitated by the previous cold rolling. The presence of Sc,Zr-containing particles has a significant antirecrystallization effect that prevents recrystallization at temperatures minimally up to 420 °C. The precipitation of the Al{sub 6}Mn- and/or Al{sub 6}(Mn,Fe) particles of a size ∼ 1.0 μm at subgrain boundaries has also an essential antirecrystallization effect and totally suppresses recrystallization during 32 h long annealing at 550 °C. The texture development of the alloys seems to be affected by high solid solution strengthening by Mn. The precipitation of the Mn-containing alloy is highly enhanced by a cold rolling. The apparent activation energy of the Al{sub 3}Sc particles formation and/or coarsening and that of the Al{sub 6}Mn and/or Al{sub 6}(Mn,Fe) particle precipitation in the powder and in the compacted alloys were determined. The cold deformation has no effect on the apparent activation energy values of the Al{sub 3}Sc-phase and the Al{sub 6}Mn-phase precipitation. - Highlights: • The Mn, Sc and Zr additions to Al totally suppresses recrystallization at 550 °C. • The Sc,Zr-containing particle precipitation is slightly facilitated by cold rolling. • The Mn-containing particle precipitation is highly enhanced by cold rolling. • Cold rolling has no effect on activation energy of the Al{sub 3}Sc and Al{sub 6}Mn precipitation. • The texture development is affected by high solid solution strengthening by Mn.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Probing the exact form and doping preference of magnesium in ordinary Portland cement clinker phases: A study from experiments and DFT simulations

Highlights: • The doping behaviors of Mg in OPC clinker phases were systematically studied. • About 1.3 wt% MgO enter OPC clinker phases by forming substitutional solid solutions. • In the 4 composed minerals, C{sub 3}S, C{sub 3}A and C{sub 4}AF can host more Mg ions than C{sub 2}S. • Mg ions prefer to replace Ca in C{sub 3}S, C{sub 2}S and C{sub 3}A while replace Fe and Ca in C{sub 4}AF. • Both the large structure distortions and formation energies governs the low solubility. A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C{sub 3}S and C{sub 3}A over C{sub 2}S. More in-depth analyses from density function theoretical simulations show that in C{sub 3}S, C{sub 2}S and C{sub 3}A, the substitution occurs by replacing Ca while in C{sub 4}AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Synthesis, structure and magnetic properties of new γ-Ba(CoV{sub 1-x}P{sub x}O{sub 4}){sub 2} x = 0.4–0.5

The phase composition of the system BaCo{sub 2}(VO{sub 4}){sub 2}–Ba(CoPO{sub 4}){sub 2} has been studied. At room temperature two miscibility gaps have been detected, with the formation of substitutional solid solutions Ba(CoV{sub 1-x}P{sub x}O{sub 4}){sub 2} for x = 0.4–0.5 basing on the γ-BCPO structure type. An increase in the vanadium cation concentration leads to the stabilization of the rhombohedral crystal lattice. The crystallographic characteristics of two new phosphate - vanadates Ba(CoV{sub 0.5}P{sub 0.5}O{sub 4}){sub 2} and Ba(CoV{sub 0.6}P{sub 0.4}O{sub 4}){sub 2} isostructural to γ-BCPO have been obtained, their crystal structures have been described, and their magnetic properties have been analyzed. It was shown that in α-BCPO, as distinct from other examined phases, a three-dimensional ferromagnetic ordering characterized by a wide hysteresis loop takes place at low temperatures. The enhanced values of the magnetic moment in the paramagnetic phase BaCo{sub 2}(VO{sub 4}){sub 2} and solid solutions based on γ-BCPO are attributed to the peculiarities of the crystal environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Phase equilibria in the quasi-ternary system Ag{sub 2}Se–Ga{sub 2}Se{sub 3}–In{sub 2}Se{sub 3} and physical properties of (Ga{sub 0.6}In{sub 0.4}){sub 2}Se{sub 3}, (Ga{sub 0.594}In{sub 0.396}Er{sub 0.01}){sub 2}Se{sub 3} single crystals

The quasi-ternary system Ag{sub 2}Se–Ga{sub 2}Se{sub 3}–In{sub 2}Se{sub 3} was investigated by differential thermal, X-ray phase, X-ray structure, microstructure analysis and microhardness measurements. Five quasi-binary phase diagrams, six polythermal sections, isothermal section at 820 K and the liquidus surface projection were constructed. The character and temperature of the invariant processes were determined. The specific resistance of the single crystals (Ga{sub 0.6}In{sub 0.4}){sub 2}Se{sub 3}, (Ga{sub 0.594}In{sub 0.396}Er{sub 0.01}){sub 2}Se{sub 3} was measured, 7.5×10{sup 5} and 3.15×10{sup 5} Ω m, respectively, optical absorption spectra in the 600–1050 nm range were recorded at room temperature, and the band gap energy was estimated which is 1.95±0. 01 eV for both samples. - Graphical abstract: The article reports for the first time the investigated liquidus surface projection of the Ag{sub 2}Se–Ga{sub 2}Se{sub 3}–In{sub 2}Se{sub 3} system and isothermal section at 820 K of the system. Five phase diagrams, six polythermal sections, isothermal section at 820 K and the liquidus surface projection were built at the first time. The existence of the large region of the solid solutions based on AgIn{sub 5}Se{sub 8}, Ga{sub 2}Se{sub 3} and AgGa{sub 1−x}In{sub x}Se{sub 2} was investigated. The existence of two ternary phases was established in the Ga{sub 2}Se{sub 3}–In{sub 2}Se{sub 3} system. Two single crystals (Ga{sub 0.6}In{sub 0.4}){sub 2}Se{sub 3}, (Ga{sub 0.594}In{sub 0.396}Er{sub 0.01}){sub 2}Se{sub 3} were grown and some of optical properties of them were studied at first time. Display Omitted - Highlights: • Liquidus surface projection was built for Ag{sub 2}Se–Ga{sub 2}Se{sub 3}–In{sub 2}Se{sub 3} system. • Solid solution ranges of AgIn{sub 5}Se{sub 8}, Ga{sub 2}Se{sub 3} and AgGa{sub 1−x}In{sub x}Se{sub 2} were investigated. • Two single crystals (Ga{sub 0.6}In{sub 0.4}){sub 2}Se{sub 3}, (Ga{sub 0.594}In{sub 0.396}Er{sub 0.01}){sub 2}Se{sub 3} were grown. • Some optical properties of these single crystals were studied.

36 MATERIALS SCIENCE↗

DOE OSTI2019

An Investigation on Microstructure Evolution, Mechanical Properties, and Strain Aging of Mg-1.8Zn-0.7Si-0.4Ca Biomedical Alloy Processed by Equal Channel Angular Pressing

The influence of equal channel angular pressing (ECAP) on microstructure and mechanical behavior, as well as, strain aging during ECAP and post-ECAP of Mg-1.8Zn-0.7Si-0.4Ca biomedical alloy was examined. The alloy in solid solution heat-treated condition was processed by ECAP with route B{sub C} at 350 and 400 °C. The specimens ECAPed at 350 °C were aged at 125 and 150 °C for different times. The hardness and shear punch test results indicated that performing ECAP at 350 °C for 4 passes increases the hardness and shear strength of the alloy from 48 HV and 110 MPa to 71 HV and 188 MPa, respectively. It was revealed that the average grain size of the alloy decreases from 78 µm to about 3 µm after 4 passes of ECAP. Three precipitates of CaMgSi, Ca{sub 2}Mg{sub 6}Zn{sub 3}, and Mg{sub 2}Si were detected in the solid solution specimen. After 4 passes of ECAP at 350 °C, Ca{sub 2}Mg{sub 6}Zn{sub 3} was completely dissolved and the morphology of Mg{sub 2}Si changed from Chinese script to fiber-shaped particles. Dynamic strain aging occurred at high-temperature ECAP, and the specimens were overaged during post-ECAP aging. Small MgZn particles were detected in the overaged sample.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN 2 :O

We report the opportunity for enhanced functional properties in semiconductor solid solutions has attracted vast scientific interest for a variety of novel applications. However, the functional versatility originating from the additional degrees of freedom due to atomic composition and ordering comes along with new challenges in characterization and modeling. Developing predictive synthesis-structure-property relationships is prerequisite for effective materials design strategies. Here, a first-principles based model for property prediction in such complex semiconductor materials is presented. This framework incorporates nonequilibrium synthesis, dopants and defects, and the change of the electronic structure with composition and short range order. This approach is applied to ZnSnN 2 (ZTN) which has attracted recent interest for photovoltaics. The unintentional oxygen incorporation and its correlation with the cation stoichiometry leads to the formation of a solid solution with dual sublattice mixing. A nonmonotonic doping behavior as a function of the composition is uncovered. Finally, the degenerate doping of near-stoichiometric ZTN, which is detrimental for potential applications, can be lowered into the 10 17 cm -3 range in highly off-stoichiometric material, in quantitative agreement with experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Phase stability and tensile behavior of metastable β Ti-V-Fe and Ti-V-Fe-Al alloys

Highlights: • A series of metastable β Ti-V-Fe and Ti-V-Fe-Al alloys were designed by molybdenum equivalency. • Ti-16V-Fe alloy deforms via {332}<113> twinning and stress-induced ω phase transformation. • Ti-12V-2Fe-Al and Ti-14V-2Fe-Al alloys deform via {332}<113> twinning and stress-induced α″ phase transformation. • Al addition suppresses athermal ω phase transformation in β Ti-V-Fe-Al alloys. • Fe and Al additions produce an effective solid-solution hardening for β Ti-(12-14)V-2Fe-Al alloys deformed via twinning. - Abstract: The tensile property and deformation microstructure of a series of metastable β Ti-V-Fe and Ti-V-Fe-Al alloys have been studied. The results show that although Al is an α-stabilizer element, Al addition suppresses the athermal ω phase transformation in metastable β Ti-V-Fe-Al alloys. The Ti-16V-Fe alloy plastically deforms via {332}<113> mechanical twinning and stress-induced ω phase with a special habit plane of {−5052}{sub ω}//{3-3-2}{sub β}, and the Ti-14V-2Fe-Al and Ti-12V-2Fe-Al alloys via {332}<113> twinning. The Ti-16V-2Fe, Ti-16V-2Fe-Al and Ti-16V-2Fe-2Al alloys with relatively high β phase stability plastically deforms mainly via dislocation glide. The Ti-16V-Fe, Ti-14V-2Fe-Al and Ti-12V-2Fe-Al alloys exhibit higher yield strength without loss of plasticity significantly than the binary β Ti-V alloys deformed via {332}<113> twinning due to solid-solution strengthening effect of Fe and Al elements in the alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Formation, stability and crystal structure of mullite-type Al{sub 6−x}B{sub x}O{sub 9}

Mullite-type Al{sub 6−x}B{sub x}O{sub 9} compounds were studied by means of powder diffraction and spectroscopic methods. The backbones of this structure are chains of edge-connected AlO{sub 6} octahedra crosslinked by AlO- and BO-polyhedra. Rietveld refinements show that the a and b lattice parameters can be well resolved, thus representing an orthorhombic metric. A continuous decrease of the lattice parameters most pronounced in c-direction indicates a solid solution for Al{sub 6−x}B{sub x}O{sub 9} with 1.09≤x≤2. A preference of boron in 3-fold coordination is confirmed by {sup 11}B MAS NMR spectroscopy and Fourier calculations based on neutron diffraction data collected at 4 K. Distance Least Squares modeling was performed to simulate a local geometry avoiding long B-O distances linking two octahedral chains by planar BO{sub 3} groups yielding split positions for the oxygen atoms and a strong distortion in the octahedral chains. The lattice thermal expansion was calculated using the Grüneisen first-order equation of state Debye-Einstein-Anharmonicity model. - Graphical abstract: Local distortion induced by boron linking the octahedral chains. - Highlights: • Decreasing lattice parameters indicate a solid solution for Al{sub 6−x}B{sub x}O{sub 9} (1.09≤x≤2). • B-atoms induce a local distortion of neighboring AlO{sub 6} octahedra. • A preference of boron in BO{sub 3} coordination is confirmed by {sup 11}B MAS NMR spectroscopy. • An optimized structural model for Al{sub 6−x}B{sub x}O{sub 9} is presented.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Phase separation and antisite defects in the thermoelectric TiNiSn half-Heusler alloys

The half-Heusler TiNiSn alloys have recently gained an attention as promising candidates for thermoelectric applications. Improvement of these alloys for such applications can be obtained by both electronic and compositional optimizations. The latter can result in a miscibility gap, allowing a phase separation in the nano-scale and consequently a thermal conductivity reduction. Combination of ab initio calculations and statistical thermodynamics was applied for studying the relative stability of a number of superstructures in TiNiSn based alloys. The quasi-binary phase diagram beyond T=0 K for TiNiSn–TiNi{sub 2}Sn solid solutions was calculated using energy parameters extracted from the total energy calculations for ordered structures in the Ni sublattice. We demonstrated that a decomposition of the off-stoichiometric Ni-rich half-Heusler alloy into the stoichiometric TiNiSn phase and into Ni deficient Heusler TiNi{sub 2}Sn phase occurs at elevated temperatures—an effect which recently had been observed experimentally. Furthermore, favorable energetic conditions for antisite defects formation were deduced, based on calculations of the energy of formation, an effect which was explained as a cooperative process of partial disordering on the Ni sublattice. The influence of these two effects on improvement of the thermoelectric performance of TiNiSn based half Heusler compounds is discussed. - Graphical abstract: Phase separation and antisite defects in the thermoelectric TiNiSn alloy, are covered as methods for nanostructuring and thereby enhancement of the thermoelectric potential. - Highlights: • Ab initio calculations/statistical thermodynamics was applied for studying the TiNiSn system. • The phase diagram for TiNiSn–TiNi{sub 2}Sn solid solutions was calculated. • Decomposition of the Ni-rich HH into TiNiSn and Ni deficient TiNi{sub 2}Sn phases was observed. • Favorable energetic conditions for antisite defects formation were deduced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

The structure and optical properties of Sr{sub 1−x}Ca{sub x}MoO{sub 3}

The solid solution Sr{sub 1−x}Ca{sub x}MoO{sub 3} (x=0.00, 0.05, 0.10, 0.13, 0.15 and 0.17) has successfully been synthesised and X-ray Powder diffraction has revealed the occurrence of structural phase transitions, from cubic Pm−3m to tetragonal I4/mcm, and then to orthorhombic Imma as the value of x increased. Discontinuities were observed in the cell parameters and bond lengths and angles at the transition from tetragonal to orthorhombic symmetry as a result of the switching of the octahedral rotation axis at the tetragonal to orthorhombic transition. The increased octahedral tilting could also be linked to the decrease in the band gap from 2.20 eV to 2.10 eV as x increased from 0 to 0.17. - Graphical abstract: Table of Contents Figure Caption: Ultraviolet-visible absorbance spectra for Sr{sub 1−x}Ca{sub x}MoO{sub 3} showing a reduction in band gap upon increasing x as a result of increased octahedral tilting. - Highlights: • The solid solution Sr{sub 1−x}Ca{sub x}MoO{sub 3} has been synthesised. • Structural phase transitions are observed. • Discontinuities were observed in the cell parameters and bond lengths and angles. • Upon increasing x from 0 to 0.17 the band gap reduces from 2.20 eV to 2.10 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Effects of W on creep behaviors of novel Nb-bearing high nitrogen austenitic heat-resistant cast steels at 1000 °C

Highlights: • The synergistic CALPHAD and experimental approaches are adopted. • Creep behaviors of high nitrogen austenitic alloys are investigated at 1000 °C. • Creep properties are improved through the W solid solution strengthening. • W additions promote the formation of (Cr,Fe,W){sub 23}C{sub 6} instead of (Cr,Fe,W){sub 7}C{sub 3}. • (Cr, W)-rich precipitates severely degrade the creep properties. - Abstract: Recently, there is an urgent demand from automotive industries to develop new austenitic heat-resistant cast steels that withstand exhaust gas temperatures as high as 1000 °C. In this study, the effect of W additions on the creep behavior of a series of Nb-bearing high nitrogen austenitic heat-resistant cast steels was investigated at 1000 °C and 50 MPa. Microstructures before and after creep rupture tests were carefully characterized to illustrate the microstructural evolution during creep deformation. Microstructural analyses revealed that the W addition did not affect the formation of primary Nb(C,N), whereas significantly promoted the precipitation of primary (Cr, W)-rich phases, particularly those cellular structures along grain boundaries. The W solid solution strengthening and the secondary precipitation strengthening of submicron-scale (Cr, W)-rich phase improved the creep resistance of the alloys through increasing the hardness of γ-austenite and pinning the dislocations. However, the primary cellular (Cr, W)-rich structures significantly accelerated the nucleation and propagation of creep cracks along grain boundaries, thereby increasing the creep rate and decreasing the creep life.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Multiscale and Multimodal Characterization of 2D Titanium Carbonitride MXene

Here, a comprehensive study on the prototype solid solution phase carbonitride MXene Ti 3 CN is conducted using nuclear magnetic resonance, electron spin resonance, total and quasi-elastic neutron scattering, combined with density functional theory-based electronic structure and molecular dynamic calculations. The combination of experiment and theory lead toward rational atomic structural models of Ti 3 CN. The remnant Al ions from the etching process significantly tune the interlayer spacing, distinct from the more typical MXene, Ti 3 C 2 , prepared similarly. Neutron scattering indicates the surface terminations of Ti 3 CN display high oxygen and fluorine concentrations and rather low hydroxyl and hydrogen concentrations. Calculations show that the structure including both the residual Al ions and mixed surface terminations give the best agreement with the measurements. The water molecules in Ti 3 CN are highly immobile, in strong contrast to those in Ti 3 C 2 . The analysis of the electronic structure suggests that the nitride MXene displays higher conductivity than the carbides. Finally, the absence of hydroxyl groups in terminations, the solid-solution in the anion sites, the remnants within layers, and immobile water altogether make the carbonitrides a unique series in the MXene family, implying a further exploration of their exotic properties and applications in energy storage.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Hydrogen trapping at neutron irradiation produced defects in recrystallized alpha annealed Zircaloy-4 - 2016-0060

Hydrogen is absorbed into zirconium alloy-clad fuel elements and structural components as a result of water-side corrosion in both pressurized water reactor (PWR) and boiling water reactor (BWR) environments. Increasing hydrogen concentrations in the zirconium alloy affect both its mechanical properties and dimensional stability. It is well known that hydrogen can diffuse relatively rapidly through zirconium base alloys (in relation to the lifetime of the components) in response to solid solution concentration, temperature, and stress gradients. Migration of hydrogen within a component through its life must be considered to reliably predict the performance of the component through life and even post-service life. Many of the physical properties needed to describe this process, such as the solubility of hydrogen in zirconium alloys, diffusion coefficients of hydrogen through zirconium alloys, and the Soret effect within zirconium alloys, already have been published. Many of these measurements have been made outside of the reactor core environment on nonirradiated zirconium alloys. This paper presents in-reactor, isothermal hydrogen diffusion data that show an effect of the in-reactor radiation environment on the final measured hydrogen concentrations. Samples used are similar to the hydrogen diffusion couples used by several investigators in the past to measure the hydride dissolution solvus as a function of temperature. The experimental results are interpreted on the basis of a physical model for hydrogen trapping that hypothesizes that hydrogen in solid solution in the zirconium lattice comes into thermodynamic equilibria with the hydride phase as well as into a steady-state equilibrium with trapping at irradiation-induced defects within the lattice. In agreement with the model, the irradiation effect on final measured concentrations is seen to be a decreasing function of the irradiation temperature between ∼271 deg. C and 354 deg. C, with any effect essentially eliminated by an irradiation temperature of 354 deg. C. (authors)

36 MATERIALS SCIENCE↗

DOE OSTI2013

Martensitic transformation behavior in Ti–Ni–X (Ag, In, Sn, Sb, Te, Tl, Pb, Bi) ternary alloys

Graphical abstract: - Highlights: • Ag, In and Sn were soluble in TiNi matrix, while Sb, Te, Tl, Pb and Bi were not. • The B2-R-B19′transformation occurred in Ti-Ni-(Ag, In, Sn) alloys. • Solid solution hardening was essential for inducing the B2-R transformation. - Abstract: The microstructures and transformation behaviors of Ti–Ni–X (Ag, In, Sn, Sb, Te, Tl, Pb, Bi) ternary alloys were investigated using electron probe micro-analysis (EPMA), X-ray diffraction (XRD), differential scanning calorimetry (DSC) and Micro Vickers hardness tests. All specimens consisted of Ti–Ni matrices and second phase particles. Ag, In and Sn were soluble in Ti–Ni matrices with a limited solubility (≤1.0 at%), while Sb, Te, Tl, Pb and Bi were not soluble. Two-stage B2-R-B19′ transformation occurred in Ti–48.8Ni–1.2Ag, Ti–49.0Ni–1.0In and Ti–49.0Ni–1.0Sn alloys, while one-stage B2-B19′ transformation occurred in Ti–49.0Ni–1.0Ag, Ti–49.0Ni–1.0Sb, Ti–49.0Ni–1.0Te, Ti–49.0Ni–1.0Pb and Ti–49.0Ni–1.0Bi alloys. Micro Vickers hardness of the alloys displaying the B2-R-B19′ transformation (Hv 250–368) was much larger than that (<Hv 200) of the alloys displaying the B2-B19′ transformation. Solid solution hardening was an important factor for inducing the B2-R transformation in Ti–Ni–X (X = non-transition elements) alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Gallium Pnictides of the Alkaline Earth Metals, Synthesized by Means of the Flux Method: Crystal Structures and Properties of CaGa[subscript 2]Pn[subscript 2], SrGa[subscript 2]As[subscript 2], Ba[subscript 2]Ga[subscript 5]As[subscript 5], and Ba[subscript 4]Ga[subscript 5]Pn[subscript 8] (Pn = P or As)

The focus of this paper is on the structural characterization of the new Zintl phases CaGa{sub 2}P{sub 2}, CaGa{sub 2}As{sub 2}, SrGa{sub 2}As{sub 2}, and Ba{sub 2}Ga{sub 5}As{sub 5}, and the solid solution (Ba{sub 0.85(1)}Sr{sub 0.15}){sub 2}Ga{sub 5}As{sub 5}, all of which were synthesized from molten metal fluxes.CaGa{sub 2}P{sub 2}, CaGa{sub 2}As{sub 2}, and SrGa{sub 2}As{sub 2} have layered structures with polyanionic layers made of ethane-like Ga{sub 2}P6 and Ga{sub 2}As6 motifs fused through common edges; the polyanionic substructure in Ba{sub 2}Ga{sub 5}As{sub 5} consists of condensed Ga{sub 2}As6 units and GaAs{sub 4} tetrahedra. Ba{sub 4}Ga{sub 5}P{sub 8} and Ba{sub 4}Ga{sub 5}As{sub 8}, another pair of new compounds with channel-like 3D structures, were also synthesized from metal fluxes, and their structures were established from single-crystal X-ray and synchrotron powder diffraction. They are based on GaP{sub 4} and GaAs{sub 4} tetrahedra, with parts of their structures being heavily disordered. The electronic structures computed with the linear muffin-tin orbital (LMTO) method are discussed as well, alongside the thermopower and the electrical conductivity, measured on single crystals of Ba{sub 2}Ga{sub 5}As{sub 5} and the solid solution (Ba{sub 0.85(1)}Sr{sub 0.15}){sub 2} Ga{sub 5}As{sub 5}. They demonstrate that such an approach would be an effective way to fine-tune the transport properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Phase diagram of the Y–Y{sub 2}Se{sub 3} system, enthalpies of phase transformations

A phase diagram for the Y–Y{sub 2}Se{sub 3} system has been constructed in which the YSe and Y{sub 2}Se{sub 3} phases melt congruently. The daltonide type YSe phase (ST Y{sub 0,75}Se, a=1.1393 nm, melting point=2380 K, H=2200 MPa) forms a double-sided solid solution from 49–50–53 at% Se. In the 50–53 at% Se range, the unit cell parameter increases to 1.1500 nm, the microhardness increases to 4100 MPa and electrical resistivity increases from 0.018 to 0.114 Ω m. These changes are caused by the dominating influx of newly formed structural cationic vacancies arising from the selenium anions that are surplus for the 1:1 Y:Se stoichiometry. The full-valence Y{sub 2}Se{sub 3} composition exists as a low-temperature modification of ε-Y{sub 2}Se{sub 3} (ST Sc{sub 2}S{sub 3}, a=1.145 nm, b=0.818 nm, c=2.438 nm, melting point=1780 K, ∆fusion enthalpy=4±0.4 J/g) and transforms into a modification of ξ-Y{sub 2}Se{sub 3} that does not undergo fixing by thermo-hardening. The eutectic melting point between the YSe and Y{sub 2}Se{sub 3} phases is 1625±5 K, with a eutectic composition that is assumed to be 57.5 at% Se and have an enthalpy of fusion of 43±4.3 J/g. The eutectic for the Y and YSe phases appears at a temperature of 1600 K and 5 at% Se. - Highlights: • Phase equilibria in the Y–Y{sub 2}Se{sub 3} system from 1000 K to melt were studies. • High-temperature polymorphic transition for Y{sub 2}Se{sub 3} were observed. • Singular points in solid solutions areas for YSe and Y{sub 2}Se{sub 3} were found.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗