Atomic Distances Research Articles

Atomically Dispersed Vanadium‐Induced Ru‐V Dual Active Sites Enable Exceptional Performance for Acidic Water Oxidation

AbstractRegulating the catalytic reaction pathway to essentially break the activity/stability trade‐off that limits RuO2 and thus achieves exceptional stability and activity for the acidic oxygen evolution reaction (OER) is important yet challenging. Herein, we propose a novel strategy of incorporating atomically dispersed V species, including O‐bridged V dimers and V single atoms, into RuO2 lattices to trigger direct O−O radical coupling to release O2 without the generation of *OOH intermediates. Vn−RuO2 showed high activity with a low overpotential of 227 mV at 10 mA cm−2 and outstanding stability during a 1050 h test in acidic electrolyte. Operando spectroscopic studies and theoretical calculations revealed that compared with the V single atom‐doping case, the introduction of the V dimer into RuO2 further decreases the Ru‐V atomic distance and weakens the adsorption strength of the *O intermediate to the active V site, which supports the more energetically favorable oxygen radical coupling mechanism (OCM). Furthermore, the highly asymmetric Ru−O−V local structure stabilizes the surface Ru active center by lowering the valence state and increasing the resistance against overoxidation, which result in outstanding stability. This study provides insight into ways of increasing the intrinsic catalytic activity and stability of RuO2 by atomically dispersed species modification.

Atomically Dispersed Vanadium-Induced Ru-V Dual Active Sites Enable Exceptional Performance for Acidic Water Oxidation.

Regulating the catalytic reaction pathway to essentially break the activity/stability trade-off that limits RuO2 and thus achieves exceptional stability and activity for the acidic oxygen evolution reaction (OER) is important yet challenging. Herein, we propose a novel strategy of incorporating atomically dispersed V species, including O-bridged V dimers and V single atoms, into RuO2 lattices to trigger direct O-O radical coupling to release O2 without the generation of *OOH intermediates. Vn-RuO2 showed high activity with a low overpotential of 227 mV at 10 mA cm-2 and outstanding stability during a 1050 h test in acidic electrolyte. Operando spectroscopic studies and theoretical calculations revealed that compared with the V single atom-doping case, the introduction of the V dimer into RuO2 further decreases the Ru-V atomic distance and weakens the adsorption strength of the *O intermediate to the active V site, which supports the more energetically favorable oxygen radical coupling mechanism (OCM). Furthermore, the highly asymmetric Ru-O-V local structure stabilizes the surface Ru active center by lowering the valence state and increasing the resistance against overoxidation, which result in outstanding stability. This study provides insight into ways of increasing the intrinsic catalytic activity and stability of RuO2 by atomically dispersed species modification.

Solvation structure and thermodynamics for Ln(III), (Ln = Pr, Nd, Tb, and Dy) complexes in phosphonium-based ionic liquids evaluated by Raman spectroscopy and DFT calculation

The coordination states of trivalent praseodymium, neodymium, terbium, and dysprosium complexes in triethyl-n-octylphosphonium bis(trifluoromethylsulfonyl)amide ([P2228][TFSA]) ionic liquid were examined using Raman spectroscopy. In [P2228][TFSA], the concentration dependence of lanthanide (Ln) ions on the Raman spectrum was investigated in the range of 0.24–0.48 mol kg−1 of Ln(III), (Ln = Pr, Nd, Tb, and Dy) in [P2228][TFSA]. Based on classical analysis, solvation numbers n of Ln(III) (Ln = Pr, Nd, Tb, and Dy) in [P2228][TFSA] were determined as 4.80 ± 0.04, 5.08 ± 0.03, 5.15 ± 0.04, and 4.92 ± 0.03, respectively, at 373 K.Based on the temperature dependence of the Raman spectrum measured at temperatures between 298 and 398 K, thermodynamic parameters with ΔisoG, ΔisoH, and ΔisoS for the isomerism of [TFSA]− from the trans- to the cis-coordinated isomer in the bulk and first solvation sphere of the centered Ln3+ (Ln = Pr, Nd, Tb, and Dy) cation in [P2228][TFSA] were evaluated in this study. As indicated by the positive value of ΔisoH(bulk) = 6.86 kJ mol−1, the trans-[TFSA]− was found to be the dominant contributor to enthalpy. In [P2228][TFSA], the value of TΔisoS(bulk) = 7.92 kJ mol−1 was slightly larger than that of ΔisoH(bulk), indicating that cis-[TFSA]− was entropy controlled. Conversely, in the first solvation sphere of the Ln3+ cation, ΔisoH(Ln) became significantly negative, indicating stabilization of cis-[TFSA]− isomers via enthalpic contributions. This result clearly indicates that the cis-[TFSA]− conformer bound to Ln3+ cation is the preferred coordination state of [Ln(III)(cis–TFSA)5]2− in [P2228][TFSA], because ΔisoH(Ln) contributes to a significant decrease in ΔisoG(Ln).Furthermore, DFT calculations using the Amsterdam Density Functional package were used to investigate the optimized geometries and binding energies of [Ln(III)(cis-TFSA)5]2−, (Ln = Pr, Nd, Tb, and Dy) clusters. The bonding energy, ΔEb, was calculated as ΔEb = Etot(cluster) − Etot(Ln3+) − nEtot([TFSA]−), and ΔEb ([Ln(III)(cis-TFSA)5]2−), (Ln = Pr, Nd, Tb, and Dy) were calculated as −4349.2 ± 7.2, −4354.6 ± 7.6, −4278.6 ± 7.2, and −4296.4 ± 7.8 kJ mol−1, respectively. The thermodynamic properties were consistent with the average atomic charges and bond distances of these clusters. Additionally, the highest occupied molecular orbital and lowest unoccupied molecular orbital estimated from DFT methods were consistent with the coordination states of [Ln(III)(cis-TFSA)5]2−, (Ln = Pr, Nd, Tb, and Dy) analyzed by Raman spectroscopy.

Size dependence of electrical resistivity caused by stress-induced rejuvenation for metallic glassy microfibers

In this paper, we investigate the electrical transport properties of Zr-, La- and Pd-based metallic glassy fibers (MGFs) with diameters at microscale, which are fabricated by superplastic deformation at high temperatures. It is found that with the decrease of the diameter, the resistivity of the MGF increases with decreasing temperature more quickly. As compared to the thicker one, the structure of the thinner MGF is more strongly rejuvenated with a larger relaxation enthalpy, a larger average short-range atomic distance and less crystal-like structure induced by the larger normal stress during its formation process. Based on the evolution of the heterogeneous structure, the dependence of electrical resistivity on the size for the MGFs is interpreted within the extended Ziman liquid-metal theory. The results might be significant for controlling the electrical properties of MGFs via tunning their glassy states and applying them in micro-electromechanical systems.

Tuning the Inter‐Metal Interaction between Ni and Fe Atoms in Dual‐Atom Catalysts to Boost CO2 Electroreduction

AbstractDual‐atom catalysts (DACs) are promising for applications in electrochemical CO2 reduction due to the enhanced flexibility of the catalytic sites and the synergistic effect between dual atoms. However, precisely controlling the atomic distance and identifying the dual‐atom configuration of DACs to optimize the catalytic performance remains a challenge. Here, the Ni and Fe atomic pairs were constructed on nitrogen‐doped carbon support in three different configurations: NiFe‐isolate, NiFe‐N bridge, and NiFe‐bonding. It was found that the NiFe‐N bridge catalyst with NiN4 and FeN4 sharing two N atoms exhibited superior CO2 reduction activity and promising stability when compared to the NiFe‐isolate and NiFe‐bonding catalysts. A series of characterizations and density functional theory calculations suggested that the N‐bridged NiFe sites with an appropriate distance between Ni and Fe atoms can exert a more pronounced synergy. It not only regulated the suitable adsorption strength for the *COOH intermediate but also promoted the desorption of *CO, thus accelerating the CO2 electroreduction to CO. This work provides an important implication for the enhancement of catalysis by the tailoring of the coordination structure of DACs, with the identification of distance effect between neighboring dual atoms.

Pressure-induced Structural Transition and Enhanced Photoelectric Properties in Tm2S3

Abstract Rare earth sesquisulfides have drawn growing attention in photoelectric applications for their excellent electronic and photoelectric properties upon compression. In this paper, the structural, electrical, and photoelectric properties of Tm2S3 were investigated under high pressure through electrical impedance, UV-vis absorption, Raman spectroscopy, X-ray diffraction, and photoelectric measurements. δ-Tm2S3 was found to transform into high-pressure α-phase around 5 GPa, accompanied by a substantial reduction in atomic distance, bandgap, and resistivity. Consequently, the photocurrent density and responsivity of Tm2S3 exhibit a dramatic increase, achieving five orders of magnitude enhancement in α-phase compared with the initial δ-Tm2S3. Moreover, α-phase maintained a high photocurrent responsivity of three orders of magnitude after unloading. This work demonstrates significant enhancement of the photoelectric properties in Tm2S3 by applying pressure, which paves the way for improving the performance of future photoelectric devices.

A molecular dynamics study of the effect of initial pressure on the mechanical resilience of aluminum polycrystalline

Polycrystalline materials are essential in engineering due to their ability to withstand various forces, heat, and environmental conditions. The arrangement of atoms within these crystals significantly affects their mechanical properties. This study used molecular dynamics simulations to explore how initial pressure affects the mechanical resilience of aluminum polycrystals. Aluminum composite materials, known for their strength, flexibility, and environmental sustainability, are the focus of this investigation. We particularly investigated stress-strain reactions at 1, 2, and 3 bar initial pressures. Reduced free volume causes atomic migration to be hampered as pressure increases, therefore affecting mean square displacement and diffusion coefficient. The results show that ultimate strength and Young's modulus of the polycrystalline samples were 30 and 6.64 GPa at 1 bar pressure. Moreover, the results demonstrated a notable decrease in mechanical performance by increasing pressure; the ultimate strength and Young's modulus of the polycrystalline samples diminished to 5.66 GPa and 22.43 GPa, respectively, at 3 bar. Furthermore, the heat flux increased by rising initial pressure in the Al-polycrystalline sample due to the compression of material that reduced atomic distances. This improved atomic arrangement facilitated more efficient heat transfer. These insights are essential for engineering applications, as they establish a foundation for the production of aluminum components that maintain structural integrity in the face of extreme conditions.

Effect of Y2O3 on thermophysical parameters and mechanical properties of Al-Al2O3 composites and compatibility with high temperature Al-Si alloys

Abstract Al-Al2O3 is a crucial encapsulation composite used in solar thermal storage systems. This study utilized Al and Al2O3 powders as raw materials, with Y2O3 serving as a sintering aid, to prepare Al-20Al2O3-xY2O3 composites (x = 0, 0.2, 0.4, 0.6, 0.8, 1.0 wt%) through the cold pressure sintering method. The latent heat, thermal conductivity, and bending strength of the Al-20Al2O3-xY2O3 composites were measured. The compatibility of the composites with Al-12 wt%Si alloys was analyzed. Furthermore, the relationships between thermophysical parameters, mechanical properties, compatibility, and microstructure were explored. The oxidation mechanism of Al and the wetting angle of the composites with Al-12Si were simulated using LAMMPS software. It was concluded that with an increase in Y2O3 content, the bending strength, thermal conductivity, and compatibility of the composites initially increased and then decreased. The Al-20Al2O3-0.2Y2O3 composite exhibited the least porosity, highest bending strength (76.32 MPa), and thermal conductivity (46.82 W/(m·K)). In compatibility testing, the diffusion distance of Si atoms was shortest (90 μm) in the Al-20Al2O3-0.2Y2O3 composite. Moreover, this composite had the largest wetting angle (88°) with the Al-12Si alloy, resulting in good compatibility between them.

Integrating Newton's equations of motion in the reciprocal space.

We here present the normal dynamics technique, which recasts the Newton's equations of motion in terms of phonon normal modes by exploiting a proper sampling of the reciprocal space. After introducing the theoretical background, we discuss how the reciprocal space sampling enables us to (i) obtain a computational speedup by selecting which and how many wave vectors of the Brillouin zone will be considered and (ii) account for distortions realized across large atomic distances without the use of large simulation cells. We implemented the approach into an open-source code, which we used to present three case studies: in the first one, we elucidate the general strategy for the sampling of the reciprocal space; in the second one, we illustrate the potential of the approach by studying the stabilization effect of temperature in α-uranium; and in the last one, we investigate the characterization of Raman spectra at different temperatures in MoS2/MX2 transition metal dichalcogenide heterostructures. Finally, we discuss how the procedure is general and can be used to simulate periodic, semiperiodic, and finite systems such as crystals, slabs, nanoclusters, or molecules.

Tuning the Inter-Metal Interaction between Ni and Fe Atoms in Dual-Atom Catalysts to Boost CO2 Electroreduction.

Dual-atom catalysts (DACs) are promising for applications in electrochemical CO2 reduction due to the enhanced flexibility of the catalytic sites and the synergistic effect between dual atoms. However, precisely controlling the atomic distance and identifying the dual-atom configuration of DACs to optimize the catalytic performance remains a challenge. Here, the Ni and Fe atomic pairs were constructed on nitrogen-doped carbon support in three different configurations: NiFe-isolate, NiFe-N bridge, and NiFe bonding. It was found that the NiFe-N bridge catalyst with NiN4 and FeN4 sharing two N atoms exhibited superior CO2 reduction activity and promising stability when compared to the NiFe-isolate and NiFe-bonding catalysts. A series of characterizations and density functional theory calculations suggested that the N-bridged NiFe sites with an appropriate distance between Ni and Fe atoms can exert a more pronounced synergy. It not only regulated the suitable adsorption strength for the *COOH intermediate but also promoted the desorption of *CO, thus accelerating the CO2 electroreduction to CO. This work provides an important implication for the enhancement of catalysis by the tailoring of the coordination structure of DACs, with the identification of distance effect between neighboring dual atoms.

The molecular dynamics simulation of coronavirus- based compound (6OHW structure) interaction with interferon beta-1a protein at different temperatures and pressures: Virus destruction process

The Interferon beta-1a protein is a cytokine in the Interferon family that is used to treat a variety of ailments. Molecular Dynamics simulation was used to characterize the atomic disintegration of 6OHW structure of a corona virus-based compound with Interferon beta-1a protein in this computational study. Molecular Dynamics simulation results on the atomic evolution of the 6OHW structure were presented with estimating physical variables. Physically, our simulations showed the attraction forces between the virus and the atomic protein in the presence of H2O molecules, resulting in viral annihilation after t = 10 ns. The molecular dynamics package's initial pressure and temperature (Temp) changes were important for virus-protein system evolution. Numerically, increasing primary T and P from 300 K and 1 bar to 350 K and 5 bar reduced the atomic distance between virus and protein structures from 10 Å to 2.71 Å and 2.45 Å. Bonding energy was another reported physical quantity in our Molecular Dynamics simulation work. The atomic parameter ranged from 152.57 kcal/mol to 148.54 kcal/mol due to changes in initial Temp and pressure. Ultimately, the diffusion coefficient of protein being simulated inside the atomic virus changed from 0.48 μm2/s to 0.59 μm2/s. This calculation demonstrated the suitable conduct of simulated protein throughout virus destruction process.

Influence of local structures on amorphous alumina exhibiting resistance random-access memory function

Amorphous alumina resistance random-access memory is a promising candidate as a next-generation nonvolatile memory. It is intriguing that the nonvolatile memory function emerges in only amorphous samples, unlike crystalline samples. We studied local structures of amorphous alumina samples and Al2O3 polycrystalline using atomic pair distribution function measurements. We derived the Al–Al, O–O, and Al–O atomic distances for each sample. By comparing them, we revealed that the subtle difference in the local structure significantly influences the performance of a nonvolatile memory function.

Chemical heterogeneity size effects at nanoscale on interface thermal resistance of solid–liquid polymer interface via molecular dynamics simulations

The shrinking size of integrated chips poses thermal management challenges. Understanding the size effect of chemical heterogeneity on solid–liquid interfacial thermal transfer is essential for heterogeneous chip design, yet the underlying mechanisms remain lacking. The present work used the liquid n-alkanes as the thermal interface material between solid platinum substrates. To characterize chemical heterogeneity, periodic solid surface patterns composed of patches with alternating solid–liquid affinities were constructed. By using non-equilibrium molecular dynamics simulations, we investigated the size effect of chemically heterogeneous patterns on interfacial thermal resistance (ITR) at the nanoscale. At larger heterogeneity sizes, i.e., larger patch sizes, most alkane molecules directly in contact weak interaction patches cannot interact with strong interaction patches due to long atomic distances. In the case of alkanes in contact a cold substrate, alkanes in contact weak interaction patches transferred thermal energy to the substrate at a lower rate than those in contact strong interaction patches. The different rates resulted in the higher temperature of alkanes in contact weak interaction patches than those in contact strong interaction patches and, therefore, a larger disparity between temperature jump at the strong interaction areas and that at the weak interaction areas. The non-uniformity of temperature jump distribution increased ITR when compared to the heterogeneous surface system characterized by a smaller patch size with a more uniform temperature distribution in the plane perpendicular to the heat flux direction. In addition, the classical parallel thermal resistance model predicted ITR accurately for the heterogeneous surface systems with small size patches but overestimated overall thermal resistance.

Local and global expansivity in water.

The supra-molecular structure of a liquid is strongly connected to its dynamics, which in turn control macroscopic properties such as viscosity. Consequently, detailed knowledge about how this structure changes with temperature is essential to understand the thermal evolution of the dynamics ranging from the liquid to the glass. Here, we combine infrared spectroscopy (IR) measurements of the hydrogen (H) bond stretching vibration of water with molecular dynamics simulations and employ a quantitative analysis to extract the inter-molecular H-bond length in a wide temperature range of the liquid. The extracted expansivity of this H-bond differs strongly from that of the average nearest neighbor distance of oxygen atoms obtained through a common conversion of mass density. However, both properties can be connected through a simple model based on a random loose packing of spheres with a variable coordination number, which demonstrates the relevance of supra-molecular arrangement. Furthermore, the exclusion of the expansivity of the inter-molecular H-bonds reveals that the most compact molecular arrangement is formed in the range of ∼316-331K (i.e., above the density maximum) close to the temperature of several pressure-related anomalies, which indicates a characteristic point in the supra-molecular arrangement. These results confirm our earlier approach to deduce inter-molecular H-bond lengths via IR in polyalcohols [Gabriel et al. J. Chem. Phys. 154, 024503 (2021)] quantitatively and open a new alley to investigate the role of inter-molecular expansion as a precursor of molecular fluctuations on a bond-specific level.

Dissecting of Atomic Morphology of Superfine Pulverized Coal Based on X-ray Pair Distribution Function

Resolving the atomic structure information of the aromatic layers in coal plays a crucial role in understanding the generation mechanisms of NOx during coal combustion and further reducing the formation of NOx from the source. This study reveals the distribution of X-ray diffraction bands of superfine pulverized coal using a high-resolution synchrotron radiation X-ray Diffraction (HRXRD) facility, discussing the distribution of atomic distances and atomic density in aromatic layers through pair distribution function (PDF) methods. Furthermore, the influences of mechanochemistry on the evolution of atomic morphology are focused on. The results show that the PDF of coal gradually stabilizes when r > 8 Å, showing the short-range order of graphite-like structure. Additionally, due to the limitations of scanning angle and X-ray energy, atomic distances in aromatic layers for coal are significantly greater than that of pure graphene. Enhanced mechanochemical effects make the peaks 1, 2, and 3 of coal PDF more similar to graphene's by condensing alkyl side chains into smaller, regular aromatic layers when the particle size decreases. With the enhancement of mechanochemical effects, coals with different metamorphic degrees exhibit different aromatic evolution patterns. The aromaticity of NMG coal first decreases and then increases, while the aromaticity of YQ coal shows the opposite trend. The results can provide deeper insights into the atomic structure of coal macromolecular, which can facilitate the advancement of novel ultra-low NOx combustion methods and support the construction of precise coal macromolecular models.

Understanding noble gas incorporation in mantle minerals: an atomistic study

Ab initio calculations in forsterite (Mg2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_2$$\\end{document}SiO4\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_4$$\\end{document}) are used to gain insight into the formation of point defects and incorporation of noble gases. We calculate the enthalpies of incorporation both at pre-existing vacancies in symmetrically non-equivalent sites, and at interstitial positions. At high pressure, most structural changes affect the MgO6\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_{6}$$\\end{document} units and the enthalpies of point defects increase, with those involving Mg and Si vacancies increasing more than those involving O sites. At 15 GPa Si vacancies and Mg interstitials have become the predominant intrinsic defects. We use these calculated enthalpies to estimate the total uptake of noble gases into the bulk crystal as a function of temperature and pressure both in the presence and absence of other heterovalent trace elements. For He and Ne our calculated solubilities point to atoms occupying mainly interstitial sites in agreement with previous experimental work. In contrast, Ar most likely substitutes for Mg due to its larger size and the deformation it causes within the crystal. Incorporation energies, as well as atomic distances suggest that the incorporation mainly depend on the size mismatch between host and guest atoms. Polarization effects arising from the polarizability of the noble gas atom or the presence of charged defects are minimal and do not contribute significantly to the uptake. Finally, the discrepancies between our results and recent experiments suggest that there are other incorporation mechanisms such as adsorption at internal and external interfaces, voids and grain boundaries which must play a major role in noble gas storage and solubility.

Local structural modelling and local pair distribution function analysis for Zr–Pt metallic glass

In disordered glass structures, the structural modelling and analyses based on local experimental data are not yet established. Here we investigate the icosahedral short-range order (SRO) in a Zr–Pt metallic glass using local structural modelling, which is a reverse Monte Carlo simulation dedicated to two-dimensional angstrom-beam electron diffraction (ABED) patterns, and local pair distribution function (PDF) analysis. The local structural modelling invariably leads to the icosahedral SRO atomic configurations that are similarly distorted by starting from some different initial configurations. Furthermore, the SRO configurations with 11–13 coordination numbers reproduce almost identical ABED patterns, indicating that these SRO structures are similar to each other. Further local PDF analysis explicitly indicates the presence of the wide distribution of atomic bond distances, which is comparable to the global PDF profile, even at the SRO level. The SRO models based on the conventional MD simulation can be strengthened by comparison with those obtained by the present local structural modelling and local PDF analysis based on the ABED data.

Unlocking the potential of surface modification with phosphate on ball milled zero-valent iron reactivity:Implications for radioactive metal ions removal

Numerous investigations have illuminated the profound impact of phosphate on the adsorption of uranium, however, the effect of phosphate-mediated surface modification on the reactivity of zero-valent iron (ZVI) remained enigmatic. In this study, a phosphate-modified ZVI (P-ZVIbm) was prepared with a facile ball milling strategy, and compared with ZVIbm, the U(VI) removal amount (435.2 mg/g) and efficiency (3.52×10−3 g·mg−1·min−1) of P-ZVIbm were disclosed nearly 2.0 and 54 times larger than those of ZVIbm respectively. The identification of products revealed that the adsorption mechanism dominated the removal process for ZVIbm, while the reactive modified layer strengthened both the adsorption pattern and reduction performance on P-ZVIbm. DFT calculation result demonstrated that the binding configuration shifted from bidentate binuclear to multidentate configuration, further shortening the Fe-U atomic distance. More importantly, the electron transferred is more accessible through the surface phosphate layer, and selectively donated to U(VI), accounting for the elevated reduction performance of P-ZVIbm. This investigation explicitly underscores the critical role of ZVI's surface microenvironment in the domain of radioactive metal ion mitigation and introduces a novel methodology to amplify the sequestration of U(VI) from aqueous environments.

Modeling phase separation and composition patterning in FeCrAl alloys at neutron irradiation

Possible scenarios of the microstructural evolution of FeCrAl alloys under neutron irradiation are studied by using the phase-field method. The exploited approach is generalized by considering ballistic mixing of atoms, spatial rearrangement of point defects, and dynamics of their sinks (dislocation loops), self-consistently. Stability diagrams manifesting domains of main control parameters (irradiation temperature, damage rate, atomic relocation distance) governing precipitation are obtained. It is shown that depending on irradiation conditions a precipitation of the Cr-rich α′ -phase proceeds by either phase decomposition or composition patterning mechanism. Statistical analysis of precipitation kinetics is provided by studying precipitate number density, mean precipitate size and Chromium content in α′ -phase for a model alloy Fe-30%Cr-5%Al. A locality of point defects distribution with high concentration and dislocation loops growth are discussed. The hardening change is estimated for two possible scenarios of precipitation. Obtained results are verified with experimental observations. This study provides a deep insight into details of microstructural transformation in FeCrAl alloys during neutron irradiation.

Pressure-induced hydrogen bonding modulating Fermi resonance between fundamental modes in xylitol molecule

Xylitol, as a typical polyol, has a broad range of application prospects. However, the molecular states of xylitol under different environments are rarely reported until now. In this work, the state changes of xylitol molecules under high pressure were analyzed by Raman spectra. A Fermi resonance phenomenon in the fundamental mode of xylitol at 2945 (±0.06) cm−1 and 2955 (±0.41) cm−1 was observed at 0.99 GPa. The Fermi doublets possess the same symmetry and close energy levels, which had not been changed by pressures. However, the high pressure shortened the atomic distances and applied the extra disturbance, providing the necessary conditions for energy transfer. Besides, the Fermi doublets decoupling happened at 4 GPa due to the breaking of hydrogen bonding. This work provides an important reference for studying molecular states and weak interactions of polyols under high pressures.