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Hydrogen embrittlement in metals (HE) is a serious challenge for the use of high strength materials in engineering practice and a major barrier to the use of hydrogen for global decarbonization. Here we describe the factors and variables that determine HE susceptibility and provide an overview of the latest understanding of HE mechanisms. We discuss hydrogen uptake and how it can be managed. We summarize hydrogen trapping and the techniques used for its characterization. We also review literature that argues that hydrogen trapping can be used to decrease HE susceptibility. We discuss the future research that is required to advance the understanding of HE and hydrogen trapping and to develop HE-resistant alloys.

The stellar (n, $\gamma$) cross section data for the mass numbers around A $\approx$ 160 are of key importance to nucleosynthesis in the main component of the slow neutron capture process, which occur in the thermally pulsing asymptotic giant branch (TP--AGB). The new measurement of (n, $\gamma$) cross sections for $^{159}$Tb was performed using the C$_6$D$_6$ detector system at the back streaming white neutron beam line (Back-n) of the China spallation neutron source (CSNS) with neutron energies ranging from 1 eV to 1 MeV. Experimental resonance capture kernels were reported up to 1.2 keV neutron energy with this capture measurement. Maxwellian-averaged cross sections (MACS) were derived from the measured $^{159}$Tb (n, $\gamma$) cross sections at $kT$ = 5 $\sim$ 100 keV and are in good agreement with the recommended data of KADoNiS-v0.3 and JEFF-3.3, while KADoNiS-v1.0 and ENDF-VIII.0 significantly overestimate the present MACS up to 40$\%$ and 20$\%$, respectively. A sensitive test of the s-process nucleosynthesis was also performed with the stellar evolution code MESA. Significant changes in abundances around A $\approx$ 160 were observed between the ENDF/B-VIII.0 and present measured rate of $^{159}$Tb(n, $\gamma$)$^{160}$Tb in the MESA simulation., Comment: 13 pages, 7 figures

Hexaferrite materials are highly demanded to develop and manufacture electronic devices operating at radio- and microwave frequencies. In the light of the prospects for their use in the forthcoming terahertz electronics, here, we present our results on the terahertz and infrared dielectric response of a typical representative of hexaferrites family, lead-substituted M-type barium hexaferrite doped with aluminum, Ba0.2Pb0.8AlxFe12-xO19, x(Al)=0.0, 3.0, and 3.3. We studied uniquely large and high-quality single crystals of the. Systematic and detailed investigations of the dependences of terahertz-infrared (frequencies 8 - 8000 cm-1) spectra of complex dielectric permittivity on the temperature, 4 - 300 K, and on the chemical composition, x(Al)=0.0, 1.2, 3.0, 3.3, were performed for polarizations of the electric field E-vector of the probing radiation normal and parallel to the crystallographic c-axis. A number of resonance absorption bands are discovered at infrared-terahertz frequencies and assigned to polar phonons and transitions between energy levels of the fine-structured ground state of Fe2+ (5E) ions. In contrast to undoped BaFe12O19, no softening of the lowest frequency A2u phonon is observed, indicating suppression of a displacive phase transition in substituted compounds. Basing on dielectric data and detailed X-ray experiments, we find that for all concentrations of Al3+ ions, x(Al)=0.0, 1.2, 3.0, and 3.3, they mainly occupy the 2a and 12k octahedral site positions and that the degree of substitution of iron in tetrahedral positions is not substantial. Along with fundamental findings, the obtained data on broad-band dielectric properties of Ba0.2Pb0.8AlxFe12-xO19 crystals provides the information that can be used for development and manufacture of electronic devices with operating frequencies lying in the terahertz spectral band.

Perovskite photovoltaic ABX$_3$ systems are being studied due to their high energy-conversion efficiencies with current emphasis placed on pure inorganic systems. In this work, synchrotron single-crystal diffraction measurements combined with second harmonic generation measurements reveal the absence of inversion symmetry below room temperature in CsPbBr$_3$. Local structural analysis by pair distribution function and X-ray absorption fine structure methods are performed to ascertain the local ordering, atomic pair correlations, and phase evolution in a broad range of temperatures. The currently accepted space group assignments for CsPbBr$_3$ are found to be incorrect in a manner that profoundly impacts physical properties. New assignments are obtained for the bulk structure: $Im$$\bar{3}$ (above $\sim$ 410 K), $P$2$_1$/$m$ (between $\sim$ 300 K and $\sim$ 410 K), and the polar group $Pm$ (below $\sim$ 300 K), respectively. The newly observed structural distortions exist in the bulk structure consistent with the expectation of previous photoluminescence and Raman measurements. High-pressure measurements reveal multiple low-pressure phases, one of which exists as a metastable phase at ambient pressure. This work should help guide research in the perovskite photovoltaic community to better control the structure under operational conditions and further improve transport and optical properties., Comment: 7 Figures in main text (20 pages), 18 Figure groups and 10 Table groups in supplementary documentation (42 pages)

Nickelates are a rich class of materials, ranging from insulating magnets to superconductors. But for stoichiometric materials, insulating behavior is the norm, as for most late transition metal oxides. Notable exceptions are the 3D perovskite LaNiO$_3$, an unconventional paramagnetic metal, and the layered Ruddlesden-Popper phases R$_4$Ni$_3$O$_{10}$, (R=La, Pr, Nd). The latter are particularly intriguing because they exhibit an unusual metal-to-metal transition. Here, we demonstrate that this transition results from an incommensurate density wave with both charge and magnetic character that lies intermediate in behavior between the metallic density wave seen in chromium metal and the insulating stripes typically found in layered nickelates. As such, R$_4$Ni$_3$O$_{10}$, which appears to be the first known example of an itinerant spin density wave in a 3d transition metal oxide, represents an important bridge between the paramagnetism of 3D metallic LaNiO$_3$ at higher nickel valence and the polaronic behavior of quasi-2D R$_{2-x}$Sr$_x$NiO$_4$ at lower nickel valence.

In hybrid improper ferroelectric systems, polarization arises from the onset of successive nonpolar lattice modes. In this work, measurements and modeling were performed to determine the spatial symmetries of the phases involved in the transitions to these modes. Structural and optical measurements reveal that the tilt and rotation distortions of the MnO6 or TiO6 polyhedra relative to the high symmetry phases driving ferroelectricity in the hybrid improper Ca3X2O7 system (X=Mn and Ti) condense at different temperatures. The tilt angle vanishes abruptly at T$_T$ ~ 400 K for Ca3Mn2O7 (and continuously for X=Ti) and the rotation mode amplitude is suppressed at much higher temperatures T$_R$ ~1060 K. Moreover, Raman measurements in Ca3Mn2O7 under isotropic pressure reveal that the polyhedral tilts can be suppressed by very low pressures (between 1.4 and2.3 GPa) indicating their softness. These results indicate that the Ca3Mn2O7 system provides a new platform for strain engineering of ferroelectric properties in film based systems with substrate induced strain., Comment: Eight figures and one table in main text. Twenty-two figures and eleven tables in supplementary document

We present a novel and simple algorithm in the variation after projection (VAP) approach for the non-yrast nuclear states. It is for the first time that the yrast state and non-yrast states can be varied on the same footing. The orthogonality among the calculated states is automatically fulfilled by solving the Hill-Wheeler equation. This avoids the complexity of the frequently used Gram-Schmidt orthogonalization, as adopted by the excited VAMPIR method. Thanks to the Cauchy's interlacing theorem in the matrix theory, the sum of the calculated lowest projected energies with the same quantum numbers can be safely minimized. Once such minimization is converged, all the calculated energies and the corresponding states can be obtained, simultaneously. The present VAP calculations are performed with time-odd Hartree-Fock Slater determinants. It is shown that the calculated VAP energies (both yrast and non-yrast) are very close to the corresponding ones from the full shell model calculations. It looks the present algorithm is not limited to the VAP, but should be universal, i.e., one can do the variation with different forms of the many-body wavefunctions to calculate the excited states in different quantum many-body systems., Comment: 6 pages, 5 figures

The 95Zr(n,gamma)96Zr reaction cross section is crucial in the modelling of s-process nucleosynthesis in asymptotic giant branch stars because it controls the operation of the branching point at the unstable 95Zr and the subsequent production of 96Zr. We have carried out the measurement of the 94Zr(18O,16O) and 90Zr(18O,16O) reactions and obtained the gamma-decay probability ratio of 96Zr* and 92Zr* to determine the 95Zr(n,gamma)96Zr reaction cross sections with the surrogate ratio method. Our deduced maxwellian-averaged cross section of 66+-16 mb at 30 keV is close to the value recommended by Bao et al. (2000), but 30% and more than a factor of two larger than the values proposed by Toukan & Kappeler (1990) and Lugaro et al. (2014), respectively, and routinely used in s-process models. We tested the new rate in stellar models with masses between 2 and 6 Msun and metallicities 0.014 and 0.03. The largest changes - up 80% variations in 96Zr - are seen in models of mass 3-4 Msun, where the 22Ne neutron source is mildly activated. The new rate can still provide a match to data from meteoritic stardust silicon carbide grains, provided the maximum mass of the parent stars is below 4 Msun, for a metallicity of 0.03., Comment: 10 pages, 6 figures, accepted for publication in ApJ

Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH3NH3PbI3 with a narrow transition (~5 K) near 327 K. Temperature dependent structural measurements reveal a persistent tetragonal structure with smooth changes in the atomic displacement parameters (ADPs) on crossing T*. We show that the ADPs for I ions yield extended flat regions in the potential wells consistent with the measured large thermal expansion parameter. Molecular dynamics simulations reveal that this material exhibits significant high asymmetries in the Pb-I pair distribution functions. We also show that the intrinsically enhanced freedom of motion of the iodine atoms enables large deformations. This flexibility (softness) of the atomic structure results in highly localized atomic relaxation about defects and hence accounts for both the high carrier mobility as well as the structural instability.

We implemented a variation after projection (VAP) algorithm based on a triaxially deformed Hartree-Fock-Bogoliubov vacuum state. This is the first projected mean field study that includes all the quantum numbers (except parity), i.e., spin ($J$), isospin ($T$) and mass number ($A$). Systematic VAP calculations with $JTA$-projection have been performed for the even-even $sd$-shell nuclei with the USDB Hamiltonian. All the VAP ground state energies are within 500 keV above the exact shell model values. Our VAP calculations show that the spin projection has two important effects: (1) the spin projection is crucial in achieving good approximation of the full shell model calculation. (2) the intrinsic shapes of the VAP wavefunctions with spin projection are always triaxial, while the Hartree-Fock-Bogoliubov methods likely provide axial intrinsic shapes. Finally, our analysis suggests that one may not be possible to associate an intrinsic shape to an exact shell model wave function., Comment: 5 pages,2 figures

In the standard Big-Bang nucleosynthesis (BBN) model, the primordial $^7$Li abundance is overestimated by about a factor of 2--3 comparing to the astronomical observations, so called the pending cosmological lithium problem. The $^7$Be($n$,$\alpha$)$^4$He reaction, which may affect the $^7$Li abundance, was regarded as the secondary important reaction in destructing the $^7$Be nucleus in BBN. However, the thermonuclear rate of $^7$Be($n$,$\alpha$)$^4$He has not been well studied so far. This reaction rate was firstly estimated by Wagoner in 1969, which has been generally adopted in the current BBN simulations and the reaction rate library. This simple estimation involved only a direct-capture reaction mechanism, but the resonant contribution should be also considered according to the later experimental results. In this work, we have revised this rate based on the indirect cross-section data available for the $^4$He($\alpha$,$n$)$^7$Be and $^4$He($\alpha$,$p$)$^7$Li reactions, with the charge symmetry and detailed-balance principle. Our new result shows that the previous rate (acting as an upper limit) is overestimated by about a factor of ten. The BBN simulation shows that the present rate leads to a 1.2\% increase in the final $^7$Li abundance compared to the result using the Wagoner rate, and hence the present rate even worsens the $^7$Li problem. By the present estimation, the role of $^7$Be($n$,$\alpha$)$^4$He in destroying $^7$Be is weakened from the secondary importance to the third, and the $^7$Be($d$,$p$)2$^4$He reaction becomes of secondary importance in destructing $^7$Be., Comment: 6 pages, 2 figures

Two magnetic ordering transitions are found in InMnO3, the paramagnetic to antiferromagnetic transition near ~118 K and a lower possible spin rotation transition near ~42 K. Multiple length scale structural measurements reveal enhanced local distortion found to be connected with tilting of the MnO5 polyhedra as temperature is reduced. Strong coupling is observed between the lattice and the spin manifested as changes in the structure near both of the magnetic ordering temperatures (at ~42 K and ~ 118 K). External parameters such as pressure are expected to modify the coupling., Comment: 14 Figures

Electrical field and light-illumination have been two most widely used stimuli in tuning the conductivity of semiconductor devices. Via capacitive effect electrical field modifies the carrier density of the devices, while light-illumination generates extra carriers by exciting trapped electrons into conduction band1. Here, we report on an unexpected light illumination enhanced field effect in a quasi-two-dimensional electron gas (q2DEG) confined at the LaAlO3/SrTiO3 (LAO/STO) interface which has been the focus of emergent phenomenon exploration2-14. We found that light illumination greatly accelerates and amplifies the field effect, driving the field-induced resistance growth which originally lasts for thousands of seconds into an abrupt resistance jump more than two orders of magnitude. Also, the field-induced change in carrier density is much larger than that expected from the capacitive effect, and can even be opposite to the conventional photoelectric effect. This work expands the space for novel effect exploration and multifunctional device design at complex oxide interfaces.

Detailed structural measurements were conducted on a new perovskite, ScMnO3, and on orthorhombic LuMnO3. Complementary density functional theory (DFT) calculations were carried out, and predict that ScMnO3 possesses E-phase magnetic order at low temperature with displacements of the Mn sites (relative to the high temperature state) of ~0.07 {\AA}, compared to ~ 0.04 {\AA} predicted for LuMnO3. However, detailed local, intermediate and long-range structural measurements by x-ray pair distribution function analysis, single crystal x-ray diffraction and x-ray absorption spectroscopy, find no local or long- range distortions on crossing into the low temperature E-phase of the magnetically ordered state. The measurements place upper limits on any structural changes to be at most one order of magnitude lower than density functional theory predictions and suggest that this theoretical approach does not properly account for the spin-lattice coupling in these oxides and may possibly predict the incorrect magnetic order at low temperatures. The results suggest that the electronic contribution to the electrical polarization dominates and should be properly treated in theoretical models., Comment: 16 Figures

We present new formulae for the matrix elements of one-body and two-body physical operators in compact forms, which are applicable to arbitrary Hartree-Fock-Bogoliubov wave functions, including those for multi-quasiparticle excitations. The test calculations show that our formulae may substantially accelerate the process of symmetry restoration when applied to the heavy nuclear system., Comment: 5 pages,1figure, published version

Overlap between Hartree-Fock-Bogoliubov(HFB) vacua is very important in the beyond mean-field calculations. However, in the HFB transformation, the $U,V$ matrices are sometimes singular due to the exact emptiness ($v_i=0$) or full occupation ($u_i=0$) of some single-particle orbits. This singularity may cause some problem in evaluating the overlap between HFB vacua through Pfaffian. We found that this problem can be well avoided by setting those zero occupation numbers to some tiny values (e.g., $u_i,v_i=10^{-8}$). This treatment does not change the HFB vacuum state because $u_i^2,v_i^2=10^{-16}$ are numerically zero relative to 1. Therefore, for arbitrary HFB transformation, we say that the $U,V$ matrices can always be nonsingular. From this standpoint, we present a new convenient Pfaffian formula for the overlap between arbitrary HFB vacua, which is especially suitable for symmetry restoration. Testing calculations have been performed for this new formula. It turns out that our method is reliable and accurate in evaluating the overlap between arbitrary HFB vacua., Comment: 5 pages, 2 figures. Published version

The evolution of massive stars with very low-metallicities depends critically on the amount of CNO nuclides which they produce. The $^{12}$N($p$,\,$\gamma$)$^{13}$O reaction is an important branching point in the rap-processes, which are believed to be alternative paths to the slow 3$\alpha$ process for producing CNO seed nuclei and thus could change the fate of massive stars. In the present work, the angular distribution of the $^2$H($^{12}$N,\,$^{13}$O)$n$ proton transfer reaction at $E_{\mathrm{c.m.}}$ = 8.4 MeV has been measured for the first time. Based on the Johnson-Soper approach, the square of the asymptotic normalization coefficient (ANC) for the virtual decay of $^{13}$O$_\mathrm{g.s.}$ $\rightarrow$ $^{12}$N + $p$ was extracted to be 3.92 $\pm$ 1.47 fm$^{-1}$ from the measured angular distribution and utilized to compute the direct component in the $^{12}$N($p$,\,$\gamma$)$^{13}$O reaction. The direct astrophysical S-factor at zero energy was then found to be 0.39 $\pm$ 0.15 keV b. By considering the direct capture into the ground state of $^{13}$O, the resonant capture via the first excited state of $^{13}$O and their interference, we determined the total astrophysical S-factors and rates of the $^{12}$N($p$,\,$\gamma$)$^{13}$O reaction. The new rate is two orders of magnitude slower than that from the REACLIB compilation. Our reaction network calculations with the present rate imply that $^{12}$N($p,\,\gamma$)$^{13}$O will only compete successfully with the $\beta^+$ decay of $^{12}$N at higher ($\sim$two orders of magnitude) densities than initially predicted., Comment: 8 figures, 2 tables, Submitted to Physical Review C

We present a new measurement of the $\alpha$-spectroscopic factor ($S_\alpha$) and the asymptotic normalization coefficient (ANC) for the 6.356 MeV 1/2$^+$ subthreshold state of $^{17}$O through the $^{13}$C($^{11}$B, $^{7}$Li)$^{17}$O transfer reaction and we determine the $\alpha$-width of this state. This is believed to have a strong effect on the rate of the $^{13}$C($\alpha$, $n$)$^{16}$O reaction, the main neutron source for {\it slow} neutron captures (the $s$-process) in asymptotic giant branch (AGB) stars. Based on the new width we derive the astrophysical S-factor and the stellar rate of the $^{13}$C($\alpha$, $n$)$^{16}$O reaction. At a temperature of 100 MK our rate is roughly two times larger than that by \citet{cau88} and two times smaller than that recommended by the NACRE compilation. We use the new rate and different rates available in the literature as input in simulations of AGB stars to study their influence on the abundances of selected $s$-process elements and isotopic ratios. There are no changes in the final results using the different rates for the $^{13}$C($\alpha$, $n$)$^{16}$O reaction when the $^{13}$C burns completely in radiative conditions. When the $^{13}$C burns in convective conditions, as in stars of initial mass lower than $\sim$2 $M_\sun$ and in post-AGB stars, some changes are to be expected, e.g., of up to 25% for Pb in our models. These variations will have to be carefully analyzed when more accurate stellar mixing models and more precise observational constraints are available.

The backbending phenomenon in $^{48}$Cr has been investigated using the recently developed Projected Configuration Interaction (PCI) method, in which the deformed intrinsic states are directly associated with shell model (SM) wavefunctions. Two previous explanations, (i) $K=0$ band crossing, and (ii) $K=2$ band crossing have been reinvestigated using PCI, and it was found that both explanations can successfully reproduce the experimental backbending. The PCI wavefunctions in the pictures of $K=0$ band crossing and $K=2$ band crossing are highly overlapped. We conclude that there are no unique intrinsic states associated with the yrast states after backbending in $^{48}$Cr., Comment: 5 pages, 5 figures

In a previous paper we proposed a Projected Configuration Interaction method that uses sets of axially deformed single particle states to build up the many body basis. We show that the choice of the basis set is essential for the efficiency of the method, and we propose a newly improved algorithm of selecting the projected basis states. We also extend our method to model spaces that can accomodate both parities, and can include odd-multipole terms in the effective interaction, such as the octupole contributions. %A universal algorithm of the choice of the PCI basis was presented in details. Examples of $^{52}$Fe, $^{56}$Ni, $^{68}$Se, $^{70}$Se and $^{76}$Se are calcualted showing good agreement with the full Configuration Interaction results., Comment: 8 pages, 10 figures

Angular distribution of the 12C(7Li,6He)13N reaction at E(7Li) = 44.0 MeV was measured at the HI-13 tandem accelerator of Beijing, China. Asymptotic normalization coefficient (ANC) of 13N = 12C + p was derived to be 1.64 $\pm$ 0.11 fm$^{-1/2}$ through distorted wave Born approximation (DWBA) analysis. The ANC was then used to deduce the astrophysical $S(E)$ factors and reaction rates for direct capture in 12C(p,g)13N at energies of astrophysical relevance., Comment: 13 pages, 4 figues, submitted to Nucl. Phys. A

The triaxial-octupole Y$_{32}$ correlation in atomic nuclei has long been expected to exist but experimental evidence has not been clear. We find, in order to explain the very low-lying 2$^-$ bands in the transfermium mass region, that this exotic effect may manifest itself in superheavy elements. Favorable conditions for producing triaxial-octupole correlations are shown to be present in the deformed single-particle spectrum, which is further supported by quantitative Reflection Asymmetric Shell Model calculations. It is predicted that the strong nonaxial-octupole effect may persist up to the element 108. Our result thus represents the first concrete example of spontaneous breaking of both axial and reflection symmetries in the heaviest nuclear systems., Comment: 6 pages, 3 figures, accepted for publication in Phys. Rev. C

A method for calculation of Gamow-Teller transition rates is developed by using the concept of the Projected Shell Model (PSM). The shell model basis is constructed by superimposing angular-momentum-projected multi-quasiparticle configurations, and nuclear wave functions are obtained by digonalizing the two-body interactions in these projected states. Calculation of transition matrix elements in the PSM framework is discussed in detail, and the effects caused by the Gamow-Teller residual forces and by configuration-mixing are studied. With this method, it may become possible to perform a state-by-state calculation for beta-decay and electron-capture rates in heavy, deformed nuclei at finite temperatures. Our first example indicates that, while experimentally known Gamow-Teller transition rates from the ground state of the parent nucleus are reproduced, stronger transitions from some low-lying excited states are predicted to occur, which may considerably enhance the total decay rates once these nuclei are exposed to hot stellar environments., Comment: 11 pages, 8 figures

A possible scheme of realizing shell model calculations for heavy nuclei is based on a deformed basis and the projection technique. Here we present a new development for odd-odd nuclei, in which one starts with triaxially-deformed multi-quasi-particle configurations, builds the shell-model space through exact three-dimensional angular-momentum-projection, and diagonalizes a two-body Hamiltonian in this space. The model enables us to study the old problem of signature inversion from a different view. With an excellent reproduction of the experimental data in the mass-130 region, the results tend to interpret the phenomenon as a manifestation of dynamical drift of the rotational axis with presence of axial asymmetry in these nuclei., Comment: 10 pages, 5 figures

The three dimensional Total Routhian Surface (TRS) calculations are carried out for 64 nuclei between $70\leq A\leq 90$ to find triaxial superdeformed nuclei. Total of 12 nuclei were predicted to have triaxial superdeformation in which the neutron rotational energy plays a key role and the neutron shell energy plays additional role in the formation of triaxial superdeformed nuclei., Comment: 5 pages, 5 figures, RevTex4