Modeling of the Stability of Lead Solid Phases at the WIPP Conditions.
Abstract not provided.
Zhang, Luzheng↗
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2D-EFICACY: Control of Metastable 2D Carbide[1]Chalcogenide Heterolayers: Strain and Moire Engineering
The experimental isolation of graphene led to the discovery of an entirely new world of two-dimensional (2D) materials in which the 2D nature often leads to emergent behaviors not seen in bulk systems. 2D transition metal dichalcogenides (TMDs) exhibit physico-chemical properties that depend on the transition metal, polymorph, thickness, and presence and type of defects. Recently, a group of thin (10-100nm) transition metal carbides (TMCs), such as Mo2C, has been synthesized that exhibit a thickness-dependent superconducting critical temperature (Tc). These thin TMCs are different from MXenes, another class of 2D materials consisting of few layers of nitrides or carbides (<5nm) produced by chemical etching and delamination. The goal of this renewal proposal is to combine experiment and computation to synthesize and elucidate the guiding principles that control the growth, orientation and strain of heterostacks of thin TMCs and TMDs composed with Nb, Ti and W. We expect to stabilize metastable hybrid phases of TMCs sandwiched between TMDs (H-TMD/Cs) with unprecedented physico-chemical properties. As part of previous DOE-funded work by the Terrones/Sinnott groups, thin (10-100 nm thick) Mo2C flakes were successfully synthesized by chemical vapor deposition (CVD). By subsequently exposing Mo2C to H2S, partial chalcogenization was achieved, resulting in heterostacks of MoCx phases and MoS2. The formation of MoS2 led to a deficiency of Mo atoms in the underlying Mo2C, resulting in an inhomogeneous phase change from α-Mo2C to γ’-MoCx and then to γ-MoC. The γ’-MoCx is a strained metastable phase and the heterostack of all three phases demonstrated an increased Tc relative to that of α-Mo2C, from 4 to 6K; its interleaved layered structure consisting of superconducting and semiconducting phases is ideal for future studies of Josephson junction series arrays. Moiré patterns in these heterostacked systems could result in new phenomena, as moiré patterns in bilayer graphene showed unconventional superconductivity and moiré excitons have been observed in twisted TMD heterobilayers. The scientific hypothesis of the proposed synergistic computational and experimental research is that orientation and strain control within confined thin metastable TMCs, sandwiched by stable phases of TMCs and layered TMDs, will depend on kinetic and thermodynamic “knobs” that include fast temperature changes, chalcogen diffusion through preferred crystallographic planes, reaction times, pressure, reactive atmosphere, precursors, and surfactants, which will also tailor properties such as superconductivity, magnetism, ferroelectricity, piezoelectricity, and catalytic performance. We will develop the guiding principles for the synthesis and stabilization of metastable H-TMD/Cs based on Nb, Ti and W. In order to validate the hypothesis, four tasks are proposed: The first task will synthesize ultra-thin TMCs based on Nb, W and Ti, by: 1) adapting the CVD method used for Mo2C, 2) plasma assisted CVD, 3) defect-mediated CVD processes, and 4) cryo-milling of carbide powders. The second task will accomplish the synthesis and basic physico-chemical characterizations of H-TMD/Cs by chalcogenization of the materials synthesized in task one, and by carbonization of TMDs. H-TMD/Cs will also be investigated for their suitability in energy conversion applications such as supercapacitors, Li and multivalent ion batteries, and electrocatalysts, topics of interest to DoE. These tasks will be carried out in close conjunction with density functional theory (DFT) calculations with insights into energetics, lattice parameters, stability, phase diagrams, band structures, and density of states of H-TMD/Cs. The third task will characterize and evaluate strain and moiré patterns at the interfaces of different H-TMD/Cs by high-resolution scanning transmission electron microscopy (HR-STEM), scanning tunneling microscopy (STM), and conductive tip atomic force microscopy. Nudged elastic band calculations with DFT will be performed to understand the chalcogen diffusion process, which will provide insights into the interfaces between different phases of TMCs and TMDs. The fourth task aims at quantifying the stability and dynamics of H-TMD/Cs by in-situ TEM and Raman studies under heating, strain, and electrical biasing. Phonon calculations using DFT will provide a basis for interpreting Raman spectra. This coherent framework involving synthesis, characterization, and computation will result in a broad scientific impact for energy related applications. The ability to develop new H-TMD/Cs will enhance a range of applications that include batteries, catalysts, switches, sensors, quantum computing components and smart coatings.
2-Dimensional materials↗
2D-EFICACY: Control of Metastable 2D Carbide Chalcogenide Heterolayers: Strain and Moire Engineering
The experimental isolation of graphene led to the discovery of an entirely new world of two-dimensional (2D) materials in which the 2D nature often leads to emergent behaviors not seen in bulk systems. 2D transition metal dichalcogenides (TMDs) exhibit physico-chemical properties that depend on the transition metal, polymorph, thickness, and presence and type of defects. Recently, a group of thin (10-100nm) transition metal carbides (TMCs), such as Mo 2 C, has been synthesized that exhibit a thickness-dependent superconducting critical temperature (Tc). These thin TMCs are different from MXenes, another class of 2D materials consisting of few layers of nitrides or carbides (<5nm) produced by chemical etching and delamination. The goal of this renewal proposal is to combine experiment and computation to synthesize and elucidate the guiding principles that control the growth, orientation and strain of heterostacks of thin TMCs and TMDs composed with Nb, Ti and W. We expect to stabilize metastable hybrid phases of TMCs sandwiched between TMDs (H-TMD/Cs) with unprecedented physico-chemical properties. As part of previous DOE-funded work by the Terrones/Sinnott groups, thin (10-100 nm thick) Mo 2 C flakes were successfully synthesized by chemical vapor deposition (CVD). By subsequently exposing Mo 2 C to H 2 S, partial chalcogenization was achieved, resulting in heterostacks of MoCx phases and MoS 2 . The formation of MoS 2 led to a deficiency of Mo atoms in the underlying Mo 2 C, resulting in an inhomogeneous phase change from α-Mo 2 C to γ’-MoCx and then to γ-MoC. The γ’-MoCx is a strained metastable phase and the heterostack of all three phases demonstrated an increased Tc relative to that of α-Mo 2 C, from 4 to 6K; its interleaved layered structure consisting of superconducting and semiconducting phases is ideal for future studies of Josephson junction series arrays. Moiré patterns in these heterostacked systems could result in new phenomena, as moiré patterns in bilayer graphene showed unconventional superconductivity and moiré excitons have been observed in twisted TMD heterobilayers. The scientific hypothesis of the proposed synergistic computational and experimental research is that orientation and strain control within confined thin metastable TMCs, sandwiched by stable phases of TMCs and layered TMDs, will depend on kinetic and thermodynamic “knobs” that include fast temperature changes, chalcogen diffusion through preferred crystallographic planes, reaction times, pressure, reactive atmosphere, precursors, and surfactants, which will also tailor properties such as superconductivity, magnetism, ferroelectricity, piezoelectricity, and catalytic performance. We will develop the guiding principles for the synthesis and stabilization of metastable H-TMD/Cs based on Nb, Ti and W. In order to validate the hypothesis, four tasks are proposed: The first task will synthesize ultra-thin TMCs based on Nb, W and Ti, by: 1) adapting the CVD method used for Mo 2 C, 2) plasma assisted CVD, 3) defect-mediated CVD processes, and 4) cryo-milling of carbide powders. The second task will accomplish the synthesis and basic physico-chemical characterizations of H-TMD/Cs by chalcogenization of the materials synthesized in task one, and by carbonization of TMDs. H-TMD/Cs will also be investigated for their suitability in energy conversion applications such as supercapacitors, Li and multivalent ion batteries, and electrocatalysts, topics of interest to DoE. These tasks will be carried out in close conjunction with density functional theory (DFT) calculations with insights into energetics, lattice parameters, stability, phase diagrams, band structures, and density of states of H-TMD/Cs. The third task will characterize and evaluate strain and moiré patterns at the interfaces of different H-TMD/Cs by high-resolution scanning transmission electron microscopy (HR-STEM), scanning tunneling microscopy (STM), and conductive tip atomic force microscopy. Nudged elastic band calculations with DFT will be performed to understand the chalcogen diffusion process, which will provide insights into the interfaces between different phases of TMCs and TMDs. The fourth task aims at quantifying the stability and dynamics of H-TMD/Cs by in-situ TEM and Raman studies under heating, strain, and electrical biasing. Phonon calculations using DFT will provide a basis for interpreting Raman spectra. This coherent framework involving synthesis, characterization, and computation will result in a broad scientific impact for energy related applications. The ability to develop new H-TMD/Cs will enhance a range of applications that include batteries, catalysts, switches, sensors, quantum computing components and smart coatings.
2-Dimensional Materials↗
Structural Heterogeneity in Medium-Entropy AgMnSbPbTe 4 for Glassy Thermal Transport and High Thermoelectric Performance
Medium-entropy semiconductors represent a unique category of entropy-engineered materials. They possess a considerable level of randomness in atomic mixing, although this is not sufficient to conclusively achieve single-phase structure stabilization, in contrast to high-entropy materials. This introduces strong competition between the formation of different phases, which can potentially lead to structural heterogeneity. Here, in this work, we uncover endotaxial nanoprecipitates in the microscopically identified homogeneous medium-entropy semiconductor AgMnSbPbTe 4 . These nanoprecipitates initially crystallize in a cubic phase $(Fm\bar{3}m)$ within kinetically stabilized AgMnSbPbTe 4 , subsequently evolving into a thermodynamically stable monoclinic phase $(P2_1/c)$ during thermal annealing while maintaining an endotaxial relationship with the matrix lattice. This nanophase segregation and the resultant lattice mismatch at interfaces introduce strain fluctuations up to 5% at intervals of 20 nm across the entire microstructure. Within the matrix phase, atomic displacement of up to 23 pm was observed. This structural heterogeneity results in glass-like thermal transport behavior, achieving an ultralow lattice thermal conductivity κ L = 0.312 Wm –1 K –1 at 800 K, which is in accordance with the amorphous limit predicted by the Cahill model. The synergy of band convergence effect and well-maintained carrier mobility leads to a maximum ZT of 1.72 at 800 K and an average ZT avg of 1.02 over the temperature range of 300–825 K. This study highlights that the underexplored structural heterogeneity in medium-entropy semiconductors can potentially yield beneficial phenomena, such as the phonon-glass electron-crystal transport behavior in this case, which holds promise for advancing thermoelectric applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Theoretical study on phase coexistence in ferroelectric solid solutions near the tricritical point
Phase coexistence in ferroelectric solid solutions near the tricritical point has been theoretically analyzed by using the Landau-Devonshire theory. Results revealed that different phases having similar potential wells could coexist in a narrow composition range near the tricritical point in the classical Pb(Zr{sub 1−x}Ti{sub x})O{sub 3} system. The potential barrier between potential wells increases with the decrease of temperature. Coexisting phases or different domains of the same phase can produce adaptive strains to maintain atomic coherency at the interfaces or domain walls. Such compatibility strains have influence on the energy potential as well as the stability of relative phases, leading to the appearance of energetically unfavorable monoclinic phases. Those competing and coexisting phases also construct an easy phase transition path with small energy barrier in between, so that very small stimuli can produce large response in compositions near the morphotropic phase boundary, especially near the tricritical point.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Theoretical Investigation of the Structural Stabilities of Ceria Surfaces and Supported Metal Nanocluster in Vapor and Aqueous Phases
Understanding the structural stability and dynamics at the interface between the solid metal oxide and aqueous phase is significant in a variety of industrial applications including heterogeneous catalysis and environmental remediation. In the present work, the stabilities of three low-index ceria (CeO2) surfaces, i.e., (111), (110) and (100) in vapor and aqueous phases were studied using ab initio molecular dynamics simulations and density functional theory (DFT) calculations. Gibbs surface free energies as a function of temperature, water partial pressure, and water coverages were calculated using DFT based atomistic thermodynamic approach. On the basis of surface free energies, the morphology and exposed surface structures of the CeO2 nanoparticle were predicted using Wulff construction principle. It is found that the partially hydroxylated (111) and (100) are two major surface structures of CeO2 nanoparticles in vapor phase at ambient temperature (300 K). As the temperature increases, the fully dehydrated (111) surface gradually becomes the most dominant surface structure. While in aqueous phase, the exposed surface of the CeO2 nanoparticle is dominated by the hydroxylated (110) structure at 393 K. Finally, the morphology and stability of a cuboctahedron Pt13 nanocluster supported on CeO2 surfaces in both gas and aqueous phases were investigated. In gas phase, the supported Pt13 nanocluster has the tendency to wetting the CeO2 surface due to the strong metal-support interaction. The calculated interaction energies suggest the CeO2(110) surface provides the best stability for the Pt13 nanocluster. The CeO2 supported Pt13 nanoclusters are oxidized. Compared to the gas phase, the morphology of the CeO2 supported Pt13 nanocluster is less distorted due to the solvation effect provided by surrounding water molecules in aqueous phase. More electrons are transferred from the Pt13 nanocluster to the CeO2 support, implying the supported Pt13 nanocluster is further oxidized in aqueous phase.
ab initio molecular dynamics simulation↗
Long-term hybrid stabilization of the carrier-envelope phase
Controlling the carrier envelope phase (CEP) in mode-locked lasers over practically long timescales is crucial for real-world applications in ultrafast optics and precision metrology. We present a hybrid solution that combines a feed-forward technique to stabilize the phase offset in fast timescales and a feedback technique that addresses slowly varying sources of interference and locking bandwidth limitations associated with gain media with long upper-state lifetimes. We experimentally realize the hybrid stabilization system in an Er:Yb:glass mode-locked laser and demonstrate 75 hours of stabilization with integrated phase noise of 14 mrad (1 Hz to 3 MHz), corresponding to around 11 as of carrier to envelope jitter. Additionally, we examine the impact of environmental factors, such as humidity and pressure, on the long-term stability and performance of the system.
47 OTHER INSTRUMENTATION↗
Slip casting and extruding shapes of rhemium with metal oxide additives. Part 2: Development of grain stabilized rhenium parts for resistojets
The adaptation of the powdered particle process used for pure metal oxides to the coprocessing of rhenium oxides suitable to produce pure miniature resistojet hardware has been successful. Both slip casting and extrusion processes were used. The metal oxide ZrO2 was stabilized into the cubic phase with Y2O3, for use as a potentially grain stabilizing additive to rhenium. Straight meter long tubing in two sizes are reported. Tubing suitable for resistojet ohmic heater use of fully fired dimensions of nominally 3.8 mm o.d. x 2.2 mm i.d.. and 1.26 mm o.d. x .45 mm i.d. with 0, 0.5, 1.0 and 5.0% zirconia additives were produced for further study. Photomicrographs of these are discussed. The addition of the metal oxide zirconia to rhenium resulted in more dense and less porous parts. The additions of phase stabilized zirconia most likely act as a sintering aid. Tubes of varying diameter were slip cast which were representative of miniature pressure cases.
Barr, Francis A.↗
Phase-field simulations of thickness-dependent domain stability in PbTiO3 thin films
Phase-field approach is used to predict the thickness effect on the domain stability in ferroelectric thin films. The strain relaxation mechanism and critical thickness for dislocation formation from both Matthews-Blakeslee (MB) and People-Bean (PB) models are employed. Thickness - strain domain stability diagrams are obtained for PbTiO3 thin films under different strain relaxation models. The relative domain fractions as a function of film thickness are also calculated and compared with experiment measurements in PbTiO3 thin films grown on SrTiO3 and KTaO3 substrates.
domain stability↗
ALMA Band-to-band Phase Referencing: Imaging Capabilities on Long Baselines and High Frequencies
High-frequency long-baseline experiments with the Atacama Large Millimeter/submillimeter Array were organized to test the high angular resolution imaging capabilities in the submillimeter wave regime using baselines up to 16 km. Four experiments were conducted, two Band 7 (289 GHz) and two Band 8 (405 GHz) observations. Phase correction using band-to-band (B2B) phase referencing was used with a phase calibrator only [[Formula]] away observed in Band 3 (96 GHz) and Band 4 (135 GHz), respectively. In Band 8, we achieved the highest resolution of 14 × 11 mas. We compared the synthesis images of the target quasar using 20 and 60 s switching cycle times in the phase referencing. In Band 7, the atmosphere had good stability in phase rms (<0.5 rad over 2 minutes), and there was little difference in image coherence between the 20 and 60 s switching cycle times. One Band 8 experiment was conducted under a worse phase rms condition (>1 rad over 2 minutes), which led to a significantly reduced coherence when using the 60 s switching cycle time. One of our four experiments indicates that the residual phase rms error after phase referencing can be reduced to 0.16 rad at 289 GHz in using the 20 s switching cycle time. Such conditions would meet the phase correction requirement of image coherence of >70% in Band 10, assuming a similar phase calibrator separation angle, emphasizing the need for such B2B phase referencing observing at high frequencies.
79 ASTRONOMY AND ASTROPHYSICS↗
Alginate–Sodium Sulfate Decahydrate Phase Change Composite with Extended Stability
Here, this study reports on the use of sodium alginate to effectively stabilize sodium sulfate decahydrate (Na 2 SO 4 ∙10H 2 O, SSD) based phase change material (PCM) for application as a thermal energy storage material. Alginate/SSD composite PCMs were prepared by blending SSD with different concentrations of alginate polymer. The resulting composite PCMs demonstrate high phase change enthalpy ~160 J/g and extended cycling stability compared to existing PCM composites. The analysis carried out by optical microscopy, X-ray scattering, and periodic density functional theory (DFT) calculations demonstrated that the stabilization effect was caused by the interplay between ionic and hydrogen bond interactions between the alginate and SSD. Additionally, the variation in mechanical properties of PCM composites with polymer concentrations made it possible to formulate a composite that maintains stable performance after 3D printing. The advanced properties make this composite a promising candidate for application as a thermal energy storage material.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Stability of disordered topological superconducting phases in magnet-superconductor hybrid systems
Magnet-superconductor hybrid heterostructures constitute a promising candidate system for the quantum engineering of chiral topological superconductivity. In this work, we investigate the stability of their topological phases in the presence of various types of potential and magnetic disorder. In particular we consider magnetic disorder in the coupling strength and spin orientation, as well as percolation-type disorder representing missing magnetic moments. We show that potential disorder leads to the weakest suppression of topological phases, while percolation disorder leads to their strongest suppression. In addition, disorder can also lead to the emergence of topological phases in part of the phase diagram that are topologically trivial in a clean system. Furthermore, we demonstrate that in the case of correlated potential disorder, the spatial structure of the disorder potential is correlated not only with the particle number density, but also the Chern number density. Finally, we demonstrate how the disorder-induced destruction of topological superconductivity is reflected in the spatial structure and distribution of the Chern number density.
36 MATERIALS SCIENCE↗
Control of polymorphism during epitaxial growth of hyperferroelectric candidate LiZnSb on GaSb (111)B
A major challenge for ferroelectric devices is the depolarization field, which competes with and often destroys long-range polar order in the limit of ultrathin films. Recent theoretical predictions suggest a new class of materials, termed hyperferroelectics, that should be robust against the depolarization field and enable ferroelectricity down to the monolayer limit. Here, the authors demonstrate the epitaxial growth of hexagonal LiZnSb, one of the hyperferroelectric candidate materials, by molecular-beam epitaxy on GaSb (111)B substrates. Due to the high volatility of all three atomic species, they find that LiZnSb can be grown in an adsorption-controlled window, using an excess zinc flux. Within this window, the desired polar hexagonal phase is stabilized with respect to a competing cubic polymorph, as revealed by x-ray diffraction and transmission electron microscopy measurements. First-principles calculations show that for moderate amounts of epitaxial strain and moderate concentrations of Li vacancies, the cubic LiZnSb phase is lower in formation energy than the hexagonal phase, but only by a few millielectronvolts per formula unit. Therefore, they suggest that kinetics plays a role in stabilizing the desired hexagonal phase at low temperatures. Their results provide a path toward experimentally demonstrating ferroelectricity and hyperferroelectricity in a new class of ternary intermetallic compounds.
42 ENGINEERING↗
Stability of Fe-bearing hydrous phases and element partitioning in the system MgO–Al 2 O 3 –Fe 2 O 3 –SiO 2 –H 2 O in Earth’s lowermost mantle
We performed high pressure–temperature ( P-T ) experiments on a model composition of hydrous subducted slabs in the MgO–Al 2 O 3 –Fe 2 O 3 –SiO 2 –H 2 O system using laser-heated diamond anvil cells. The phase assemblages were characterized combining in-situ synchrotron X-ray diffraction and ex-situ transmission electron microscope techniques. The hydrous δ-phase AlOOH–FeOOH–MgSiO 2 (OH) 2 –SiO 2 coexists with bridgmanite (Bdg), post-perovskite (pPv), or both in a broad P-T range of 104–126 GPa and 1750–2500 K. The hydrous pyrite-type FeOOHx phase was observed in-situ over a P-T range of 112–123 GPa and 1750–2300 K, coexisting with the pPv phase. Chemical analysis on recovered samples showed that considerable amount of Fe 2 O 2 (OH) 2 (8–13 mol%) and SiO 2 (9–13 mol%) in the δ-phase does not reduce its thermal stability compared to the Al-endmember, indicating that the Fe-bearing δ-phase can transport water to the lowermost mantle along the mantle geotherm. In this hydrous system, we observed that Al depletion in both the Bdg and pPv phases can significantly reduce the width of the Bdg to pPv transition in contrast to a wide two-phase coexistence region in a dry Al-rich system. Meanwhile, the Fe enrichment in the pPv phase relative to the coexisting Bdg phase lowers the transition pressure to the depth of the D" discontinuity. Accordingly, the depth and thickness of the Bdg to pPv transition in subducted basaltic crustal materials can explain the seismically detected D" discontinuity. Partial melting could be triggered by dehydration of the Fe-bearing hydrous phases due to a steep temperature gradient at the core mantle boundary (CMB), and therefore the ultralow-velocity zones (ULVZs) might be the regions where partial melting occurs at the lowermost mantle.
58 GEOSCIENCES↗
Temperature evolution of nickel sulphide phases from thiourea complex and their exchange bias effect
Considering the very complex phase diagram of nickel sulphide, it is quite challenging to stabilize pure phases from a single precursor. Here, we obtain nanoparticles of various phases of nickel sulphide by decomposing nickel–thiourea complex at different temperatures. The first phase in the evolution is the one with the maximum sulphur content, namely, NiS{sub 2} nanoparticles obtained at 400 °C. As the temperature is increased, nanoparticles of phases with lesser sulphur content, NiS (600 °C) and Ni{sub 3}S{sub 2} (800 °C) are formed. NiS{sub 2} nanoparticles exhibit weak ferromagnetic transition at 30 K and show a large exchange bias at 2 K. NiS nanoparticles are antiferromagnetic and show relatively smaller exchange bias effect. On the other hand, Ni{sub 3}S{sub 2} nanoparticles exhibit very weak temperature dependent magnetization. Electrical measurements show that both NiS{sub 2} and NiS are semiconductors whereas Ni{sub 3}S{sub 2} is a metal. - Graphical abstract: Pure phases of NiS{sub 2}, NiS and Ni{sub 3}S{sub 2} have been obtained by thermal decomposition of nickel–thiourea complex wherein, NiS{sub 2} nanoparticles exhibit remarkable exchange bias effect at 2 K. - Highlights: • NiS{sub 2}, NiS and Ni{sub 3}S{sub 2} nanoparticles are obtained by thermal decomposition of nickel–thiourea complex at different temperatures. • As the temperature is increased, nickel sulphide phase with lesser sulphur content is obtained. • NiS{sub 2} nanoparticles show good exchange bias property which can be explained by antiferromagnetic core and ferromagnetic shell model. • NiS{sub 2} and NiS are semiconducting while Ni{sub 3}S{sub 2} shows metallic behavior.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
In situ investigation of ion irradiation-induced amorphization of (Ge 2 Sb 2 Te 5 ) 1−x C x [0 ≤ x ≤ 0.12]
Chalcogenide thin films that undergo reversible phase changes show promise for use in next-generation nanophotonics, microelectronics, and other emerging technologies. One of the many studied compounds, Ge2Sb2Te5, has demonstrated several useful properties and performance characteristics. However, the efficacy of benchmark Ge2Sb2Te5 is restricted by amorphous phase thermal stability below ∼150 °C, limiting its potential use in high-temperature applications. In response, previous studies have added a fourth species (e.g., C) to sputter-deposited Ge2Sb2Te5, demonstrating improved thermal stability. Our current research confirms reported thermal stability enhancements and assesses the effects of carbon on crystalline phase radiation response. Through in situ transmission electron microscope irradiation studies, we examine the effect of C addition on the amorphization behavior of initially cubic and trigonal polycrystalline films irradiated using 2.8 MeV Au to various doses up to 1 × 1015 cm −2 . It was found that increased C content reduces radiation tolerance of both cubic and trigonal phases.
36 MATERIALS SCIENCE↗
Atomic structural mechanism for ferroelectric-antiferroelectric transformation in perovskite NaNbO 3
Sodium niobate (NaNbO 3 or NN) is described as “the most complex perovskite system,” which exhibits transitions between, as well as coexistence of, several ferroelectrics (FE) and antiferroelectric (AFE) phases at different temperatures. Recently, solid solutions of NN with stabilized AFE phases(s) have gained attention for energy-related applications, such as high-density energy storage and electrocaloric cooling. A better understanding of the atomic mechanisms responsible for AFE/FE phase transitions in NaNbO 3 can enable a more rational design of its solid-solution systems with tunable functional properties. In this work, we have investigated changes in the average and local atomic structure of NN using a combination of x-ray/neutron diffraction and neutron pair-distribution function (PDF) analyses. The Rietveld refinement of the x-ray/neutron-diffraction patterns indicates a coexistence of the FE Q (P2 1 ma) and AFE P (Pbma) phases in the temperature range of 300 K ≤ T ≤ 615K, while PDF analysis indicated that the local structure (r < 8Å) is better described by a P2 1 ma symmetry. Above 615 K, the average structure transitions to an AFE R phase (Pmmn or Pnma), while PDF analysis shows an increased disordering of the octahedral distortions and Na displacements at the local scale. These results indicate that the average P/Q/R phase transitions in NN can be described as a result of complex ordering of distorted octahedral tilts at the nanoscale and off-centered displacements of the Na atoms.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗