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Compared to conventional grinding, ultrasonic face grinding of SiC ceramic with vibration amplitude more than 3 μm has been proved to improve the machining efficiency but usually face the problem of reducing the workpiece surface quality. The material removal mechanism and ground surface quality by ultrasonic face grinding using minor vibration amplitude (less than 1 μm) still remains uncertain and needs to be further investigated. In the present work, experiments of ultrasonic face grinding of SiC ceramic are carried out to study the influence of processing parameters (e.g. depth of cut, wheel speed and ultrasonic vibration amplitude) on the surface finish. The results show that both the grinding forces and ground surface roughness increase significantly with the increase of depth of cut and the decrease of wheel speed. However, with the increase of ultrasonic vibration amplitude, the grinding forces decrease rapidly first and then keep steady, and the ground surface roughness shows three variation stages: dropping, climbing and stabilizing, which achieves the smallest value of 0.04 μm at the amplitude of 0.216 μm. From the analysis of acquired workpiece surface morphology and image processing result, the proportion of chunks and pits on the workpiece surface is reduced due to ductile removal in case of ultrasonic vibration amplitude less than 0.2 μm, but increases when the amplitude is more than 0.2 μm because the material is removed in brittle domain. Finally, a sample machined at relatively high wheel speed and minor vibration amplitude is provided to support the findings. The proposed investigation provides a new approach to achieve mirror surface of SiC ceramic using ultrasonic face grinding.

The B6Ca2 and B8Ca2 clusters adopt interesting inverse sandwich architectures, featuring a prolate B6 (or perfect B8) ring jammed with two capping Ca atoms. Both clusters show the high thermodynamic stability due to the double (σ and π) electronic delocalization. In present paper, we computationally studied the hydrogen storage of them. The results suggest that each Ca site in B6Ca2 and B8Ca2 clusters could store up six H2, yielding a gravimetric density of 14.2 wt% for B6Ca2 and 12.6 wt% for B8Ca2. The average adsorption energy for H2-adsorbed B6Ca2 and B8Ca2 complexes is within the scope of 0.12–0.15 eV per H2 at wB97XD level, hinting that two clusters could reversibly store and release hydrogen, which is positively confirmed by the Born-Oppenheimer molecular dynamics simulations. Both B6Ca2 and B8Ca2 nanoclusters are feasible hydrogen storage media under the ambient condition.

Climate- and weather-related disasters have become increasingly frequent and costly, resulting in substantial government spending on disaster assistance. Yet less is known about the effectiveness of disaster aid in enhancing community resilience to future disaster risks. This study examines multiple post-disaster aid programs implemented by the US federal government to support state and local governments as well as households and private businesses. Specifically, we estimate the risk-mitigating effects of these disaster-related programs by linking program spending with reported economic losses from flooding. Our empirical analysis utilizing panel data at the county level finds that low-interest disaster loans lead to the largest reduction in subsequent flooding damage, and grants targeting public infrastructure restoration and flood control measures also reduce future flooding losses. Results suggest a limited loss-mitigating effect of disaster cash aid given to private individuals. These findings provide important implications for federal disaster policy design and suggest that more efficiency gains could be realized by redistributing funds and streamlining processes across programs and agencies.

Creep feed profile grinding of the fir-tree blade root forms of single crystal nickel-based superalloy was conducted using microcrystalline alumina abrasive wheels in the present study. The grinding force and the surface quality in terms of surface topography, subsurface microstructure, microhardness and residual stress obtained under different grinding conditions were evaluated comparatively. Experimental results indicated that the grinding force was influenced significantly by the competing predominance between the grinding parameters and the cross-sectional root workpiece profile. In addition, the root workpiece surface, including the root peak and valley regions, was produced with the large difference in surface quality due to the nonuniform grinding loads along the root workpiece profile in normal section. Detailed results showed that the surface roughness, subsurface plastic deformation and work hardening level of the root valley region were higher by up to 25%, 20% and 7% in average than those obtained in the root peak region, respectively, in the current investigation. Finally, the superior parameters were recommended in the creep feed profile grinding of the fir-tree blade root forms. This study is helpful to provide industry guidance to optimize the machining process for the high-valued parts with complicated profiles.

The substitutional solute atom induced local lattice distortion (LLD) in dilute metal solid solution was believed to be uniform that may even be modeled by using soap bubble raft. Contrary to this conventional picture, we report in this manuscript that the Mo induced LLD in dilute Ti-Mo solid solution is highly non-uniform as evidenced by our first principles calculations. The non-uniform LLD is ascribed to the Jahn-Teller splitting of the degenerated d states of Mo atom. We propose that the substitutional solid solutions with non-uniform LLD should satisfy two conditions. With which, the solid-solutions suffering from non-uniform LLD are predicted. The non-uniform LLD is expected to result in non-spherical stress field around the solute atom, and, therefore, challenges the application of classical solid solution hardening model to this kind of solid solutions., Comment: 8 pages and 4 figures

In this study, the machined surface quality of powder metallurgy nickel-based superalloy FGH96 (similar to Rene88DT) and the grinding characteristics of brown alumina (BA) and microcrystalline alumina (MA) abrasive wheels were comparatively analyzed during creep feed grinding. The influences of the grinding parameters (abrasive wheel speed, workpiece infeed speed, and depth of cut) on the grinding force, grinding temperature, surface roughness, surface morphology, tool wear, and grinding ratio were analyzed comprehensively. The experimental results showed that there was no significant difference in terms of the machined surface quality and grinding characteristics of FGH96 during grinding with the two types of abrasive wheels. This was mainly because the grinding advantages of the MA wheel were weakened for the difficult-to-cut FGH96 material. Moreover, both the BA and MA abrasive wheels exhibited severe tool wear in the form of wheel clogging and workpiece material adhesion. Finally, an analytical model for prediction of the grinding ratio was established by combining the tool wear volume, grinding force, and grinding length. The acceptable errors between the predicted and experimental grinding ratios (ranging from 0.6 to 1.8) were 7.56% and 6.31% for the BA and MA abrasive wheels, respectively. This model can be used to evaluate quantitatively the grinding performance of an alumina abrasive wheel, and is therefore helpful for optimizing the grinding parameters in the creep feed grinding process.

The B6Be2 and B8Be2 clusters, adopting fascinating inverse sandwich-like geometries, were recently predicted with quantum chemical calculations. Both systems exhibit the high stability and double aromaticity with 4σ/6π or 6σ/6π delocalized electrons. The hydrogen storage of two systems is studied in the present paper. Our calculations show that B6Be2 and B8Be2 clusters have the ultra-high capacity hydrogen storage, each Be site can bound up with seven H2 molecules, corresponding to a gravimetric density of 25.3 wt percentage (wt%) for B6Be2 and 21.1 wt% for B8Be2, respectively, which far exceeds the target (5.5 wt%) proposed by the US department of energy (DOE) in 2017. The average absorption energies of 0.10–0.45 eV/H2 for B6Be2 and 0.11–0.50 eV/H2 for B8Be2 at the wB97XD level suggest that both systems are ideal for reversible hydrogen storage and release. The reversibility of H2 molecules on B6Be2 and B8Be2 complexes are faithfully demonstrated with the Born-Oppenheimer molecular dynamics (BOMD) simulations. The Be-doped boron nanostructure is a promising candidate for ultra-high hydrogen storage materials.

Comparative study was conducted on the grindability of wrought GH4169, equiaxial cast K403, directionally solidified cast DZ408 and single crystal DD6 superalloys by using the brown alumina wheels during the creep feed grinding process with regard to the grinding force, grinding ratio, wheel wear and surface integrity. The grinding forces were found to increase in the following order: DD6, GH4169, K403 and DZ408; and DD6 alloy had the largest grinding ratio, followed by GH4169, K403 and DZ408. In addition, the workpiece material adhesion and grain wear flats were found to be the main pattern of wheel wear in the grinding of DZ408, K403 and GH4169 alloys, while it was the wheel clogging for DD6 alloy. Irrespective of the workpiece material, the microhardness alternation of subsurface induced by thermal effect dominated over the mechanical effect with the increasing material removal rate (up to 6 mm3/(mm s)) and the softened level was 10–16.5 % to a depth of around 40 μm in this study. The surface defects, the highly deformed subsurface and the generation of micro cracks within the workpiece were found to be the main types of damage induced by the grinding operation. These results can provide insights into the effect of workpiece material on the grindability of different nickel-based superalloys in the investigation.

Pansharpening is a very debated spatio-spectral fusion problem. It refers to the fusion of a high spatial resolution panchromatic image with a lower spatial but higher spectral resolution multispectral image in order to obtain an image with high resolution in both the domains. In this article, we propose a novel variational optimization-based (VO) approach to address this issue incorporating the outcome of a deep convolutional neural network (DCNN). This solution can take advantages of both the paradigms. On one hand, higher performance can be expected introducing machine learning (ML) methods based on the training by examples philosophy into VO approaches. On other hand, the combination of VO techniques with DCNNs can aid the generalization ability of these latter. In particular, we formulate a $\ell _2$ -based proximal deep injection term to evaluate the distance between the DCNN outcome, and the desired high spatial resolution multispectral image. This represents the regularization term for our VO model. Furthermore, a new data fitting term measuring the spatial fidelity is proposed. Finally, the proposed convex VO problem is efficiently solved by exploiting the framework of the alternating direction method of multipliers (ADMM), thus guaranteeing the convergence of the algorithm. Extensive experiments both on simulated, and real datasets demonstrate that the proposed approach can outperform state-of-the-art spatio-spectral fusion methods, even showing a significant generalization ability. Please find the project page at https://liangjiandeng.github.io/Projects_Res/DMPIF_2020jstars.html .

Computational evidence is reported on a boron-based ternary Rb6Be2B6 cluster as the “Big Mac” sandwich on a subnanoscale with thickness of 0.58 nm. The core hexagonal B6 ring, occurring in the naked form due to double 6π/6σ aromaticity, is capped by two tetrahedral BeRb3 ligands. Such a B6 motif is scarce in boron clusters. The sandwich cluster has four-fold 2σ/6π/6σ/2σ aromaticity and its tetrahedral BeRb3 ligand is the simplest case of three-dimensional aromaticity (or spherical aromaticity). The sandwich can be formulated as a charge-transfer complex, [Rb3Be]3+[B6]6−[BeRb3]3+, whose components are held together by robust electrostatics, facilitating dual-mode dynamic fluxionality.

Precipitates, including silicides and Ti3Al (α2) phase, and alloying elements distribution in a near α titanium alloy Ti65 (Ti-5.8Al-4.0Sn-3.5Zr-0.5Mo-0.3Nb- 1.0Ta-0.4Si-0.8W-0.05C) after solution treatment and aging process were characterized by using transmission electron microscopy (TEM) and atom probe tomography (APT). Quantitative composition analysis and TEM observation indicate that the silicides fit to (Ti, Zr)6(Si, Sn)3. Zr exhibits a β-stabilizing effect in near α titanium alloys but is weaker than other β stabilizing elements. The enriching tendency of the alloying elements in the retained β phase is in the order of Zr

We fabricated a van der Waals heterostructure of WS2–ReSe2 and studied its charge-transfer properties. Monolayers of WS2 and ReSe2 were obtained by mechanical exfoliation and chemical vapor deposition, respectively. The heterostructure sample was fabricated by transferring the WS2 monolayer on top of ReSe2 by a dry transfer process. Photoluminescence quenching was observed in the heterostructure, indicating efficient interlayer charge transfer. Transient absorption measurements show that holes can efficiently transfer from WS2 to ReSe2 on an ultrafast timescale. Meanwhile, electron transfer from ReSe2 to WS2 was also observed. The charge-transfer properties show that monolayers of ReSe2 and WS2 form a type-II band alignment, instead of type-I as predicted by theory. The type-II alignment is further confirmed by the observation of extended photocarrier lifetimes in the heterostructure. These results provide useful information for developing van der Waals heterostructure involving ReSe2 for novel electronic and optoelectronic applications and introduce ReSe2 to the family of two-dimensional materials to construct van der Waals heterostructures.

For a sparse optimization problem with an L 1 norm objective function subject to an L ∞ norm inequality constraint, this paper finds that there is a piecewise linear relationship between the L 1 norm objective functional values and the L ∞ norm constraint specifications. This piecewise linear relationship is proved mathematically. Also, computer numerical simulations on a set of signal vectors verify the validity of this result. This result can provide a guidance for system analysts to define the specification on the L ∞ norm specification.

CdSiP2 (CSP) with outstanding mid-infrared nonlinear optical properties in the 3–5 μm and 8–12 μm windows has always been expected for application requirement, whereas the inadequate of absorption losses cannot be ignored as practical usage. The defect formation energies, electronic structure characteristics, structure distortion and related optical properties of CSP with some traditional and basic dopants M= (Mg, Al, Cu, Fe, and Mn) substituting Cd or Si sites are investigated by employing density functional theory (DFT). The calculations show that the energetically and thermally stable states in CSP crystals are Mg0, Al1+, Cu4+, Fe4+, Mn4+ at Cd sites and FeSi1+ at SiP2 reference states. Fe and Mn dopants at Cd sites bring abundant valences, including 0, +1, +2 and +4 charged states, and result in a mean absorption spectrum increase. New peaks appear in the density of states as the CuCd4+, FeCd4+, and MnCd4+ take shape, and thus affect the absorption spectrum. According to the calculation results, highly localized d orbitals of dopants should be mainly responsible for the absorption aberrance, because they not only lead to a mean absorption spectrum increase, but also bring new absorption peaks affecting the conversion efficiency along X/Y or Z directions.

Self-propulsion of droplets is of great significance in many fields. The spontaneous horizontal motion and self-jumping of droplets have been well realized in various ways. However, there is still a lack of an effective method to enable a droplet to rotate spontaneously and steadily. In this paper, by employing an acid droplet and a liquid metal, the spontaneous and steady rotation of droplets is achieved. For an acid droplet, it may spontaneously move when it is deposited on the surface of the liquid metal. By adjusting experimental parameters to the proper range, the self-rotation of droplet happens. This phenomenon originates from the fluctuation of the droplet boundary and the collective movement of bubbles that are generated by the chemical reactions between the acid droplet and liquid metal. This rotation has a simpler implementation method and more steady rotation state. Its angular velocity is much higher than that driven by other mechanisms. Moreover, the movements of acid droplets on the liquid metal are classified according to experimental conditions. The internal flow fields, the movements and distribution of bubbles, and the fluctuation of the droplet boundary are also explored and discussed. The theoretical model describing the rotational droplet is given. Our work may deepen the understanding of the physical system transition affected by chemical reactions and provide a new way for the design of potential applications, e.g., micro- and nanodevices.

Atomic-scale simulations are performed to investigate the interaction between prismatic interstitial loops and moving dislocations in nickel. Depending on their relative position, a loop either drags a dislocation elastically or decorates a dislocation with jogs, resulting in a systematic change of the critical stress for subsequent dislocation glide. Loop-decoration significantly reduces the mobility of a dislocation, and the critical shear stress can increase up to ten times larger than the conventional Peierls stress. This work presents the atomic-scale details of loop-dislocation interaction, thus providing reliable information for parameterizing debris-dislocation interaction in meso- or macro-scale simulations.

Microalloying is an effective approach to improve the mechanical properties of γ-TiAl intermetallic compound. Knowledge about the site occupancy of the ternary alloying element in the crystal lattice of γ-TiAl is highly demanded in order to understand the physics underlying the alloying effect. Previous first-principle methods-based thermodynamic models for the determination of the site occupancy were based on the point defect gas approximation with the interaction between the point defects neglected. In the present work, we include the point defect interaction energy in the thermodynamic model, which allows us to predict the site occupancy of the ternary alloying element in γ-TiAl beyond the point defect gas approximation. The model is applied to the γ-TiAl–Nb alloy. We show that, at low temperature, the site occupancy of Nb atoms depends on the composition of the alloy: Nb atoms occupy the Al sublattice for the Ti-rich alloy but occupy Ti sublattice for the Al-rich alloy. The fraction of Nb atoms occupying Al sublattice in the Ti-rich alloy decreases drastically, whereas the fraction of Nb atoms on the Ti sublattice in the Al-rich alloy decreases slightly with increasing temperature. At high temperature, Nb atoms occupy dominantly the Ti sublattice for both the Ti-rich and Al-rich alloys. The interaction between the point defects makes the Ti sublattice more favorable for the Nb atoms to occupy.

The volume modeling of the sigma phase is an indispensable complement to the integrated computational material design of technologically important materials, such as high-alloy steels and Ni-based superalloys. The molar volume of the sigma phase is influenced by both the atomic mixing (the volume variation affected by this factor is caused by composition alteration rather than site occupation change) and atomic order (i.e. atomic constituent distribution or site occupancy preference on inequivalent sites of a crystal). In the present work, we developed a new integrated thermodynamic and molar volume model to consider physically both mixing and order factors. The integrated model was built within the compound energy formalism (CEF), enabling the thermodynamic calculations to determine equilibrium site occupancies for the subsequent volume calculations. The model parameters of the CEF were assigned by using the first-principles calculated energies and molar volumes of the complete sets of ordered configurations of the sigma phase, as well as the extrapolated molar volumes of the pure elements in the hypothetic sigma phase structure. Such extrapolation for pure elements is based on the experimental data from the literature and the first-principles calculations. We applied the integrated model to study the binary compounds, e.g. Cr-Co, Cr-Fe, Cr-Mn, Mo-Fe, Mo-Mn, Mo-Re, Re-Cr, Re-Fe, Re-Mn, Nb-Al, Ta-Al, V-Fe, V-Ni, and ternary compounds Cr-Fe-X (X = Co and Ni). The integrated thermodynamic and molar volume databases can predict successfully the molar volume of the binary and ternary sigma compounds. As most experimental volume data were measured at room temperature and atmospheric pressure, and the first-principles calculations were performed at 0 K, the present model parameters are valid at about room temperature and atmospheric pressure.

Employing atomic-scale simulations, the response of a high-angle grain boundary (GB), the soft/hard GB, against external loading was systematically investigated. Under tensile loading close to the hard orientation, strain-induced dynamic recrystallization was observed to initiate through direct soft-to-hard grain reorientation, which was triggered by stress mismatch, inhibited by surface tension from the soft-hard GB, and proceeded by interface ledges. Such grain reorientation corresponds with expansion and contraction of the hard grain along and perpendicular to the loading direction, respectively, accompanied by local atomic shuffling, providing relatively large normal strain of 8.3% with activation energy of 0.04 eV per atom. Tensile strain and residual dislocations on the hard/soft GB facilitate the initiation of dynamic recrystallization by lowering the energy barrier and the critical stress for grain reorientation, respectively.

The ductile-to-brittle transition is commonly observed in metastable β-titanium (Ti) alloys containing ω-precipitates, while the fundamental understanding on ω-embrittlement hitherto remains elusive. In this work, the prototypical Ti-20 wt% Mo metastable β-Ti alloy has been systematically investigated by coupling experiments and first-principles calculation to eliminate this puzzle. It is shown that the structural evolution of ω-phase controls the deformation mechanism transition of twinning-to-slip in Ti Mo alloy, being the origin of ductile-to-brittle transition of this alloy. The initial trigonal ω-structure continuously collapses to hexagonal ω-structure (structural collapse) whilst Mo-atoms are rejected out concurrently (stoichiometric varieties), both leading to hardening of ω-precipitates. This self-hardening of ω-precipitates was further rationalized in terms of the enhanced propensity for a covalent character of the atomic bond demonstrated by the electronic density of states (DOS) from first-principles calculation. Specifically, the self-hardening behavior of ω-precipitates promotes dislocation slip on isolated planes in lieu of correlative slip on successive planes inside ω1-variant, while dislocations are completely blocked ahead ω2/ω3/ω4-variants. This in turn renders the transition from deformation twinning that contributes to great macro-plasticity to ordinary dislocation slip that contributes to localized deformation bands in the present Ti Mo alloy.

Recently, the tensor nuclear norm (TNN), which is the convex surrogate for tensor multi rank, has been successfully applied to the low-rank tensor completion (LRTC) problem. However, treating each singular value equally restricts the capability of TNN. In this work, we suggest the Laplace function based surrogate for tensor multi rank, which adaptively assigns weights to different singular values. We propose the corresponding surrogate based LRTC model and develop an efficient alternating direction method of multipliers (ADMM) to tackle the proposed model. Extensive experiments demonstrate that the proposed method outperforms state-of-the-art methods both quantitatively and qualitatively.

This study investigates the comparative wear behavior of brown alumina (BA) and microcrystalline alumina (MA) alumina abrasive wheels and its effect on the creep feed ground surface of different nickel-based superalloys, such as wrought alloy GH4169, directional solidified alloy DZ408 and single crystal solidified alloy DD6. The abrasive wheel wear topography was characterized and an analytical model was developed to evaluate the abrasive wheel wear comprehensively. Finally, the effects of tool wear on the grinding performance and ground surface were discussed. Results obtained indicate that, compared with BA abrasive wheel, the MA wheel performed better in terms of the grinding ratio and tool wear behavior. Strong adhesion wear and attritious wear of the abrasive wheels were generated during grinding of GH4169 and DZ408 alloys, while great wheel clogging occurred during grinding of DD6 alloy. Moreover, DZ408 alloy produced the most severe tool wear and largest grinding forces, followed by GH4169 and DD6 alloys. The defects pattern of ground surface with BA wheel was unparallel to the grinding direction due to the grain dislodging and fracture; however, when grinding with MA wheel, groove defects were created along the grinding direction due to high ductility and hardness of grains.

ω phase precipitating in a β -Ti alloy is generally detrimental to the ductility and plasticity of the alloy.To understand the influence of ω phase on the mechanical properties of β -Ti alloys, the property of the β/ω interface is demanded.In this regard, we calculate the interface energies ( γ int ), cleavage energies ( γ cl ), and generalized stacking fault energies ( γ ) of the β/ω interfaces with different orientations using a first-principles method.Our calculations predict interface energies of 0.32 J m−2 and 0.03 J m−2 for the ( 1 1 1 ¯ ) β / ( 0 0 0 1 ) ω and ( 1 1 2 ) β / ( 1 0 1 ¯ 0 ) ω interfaces, respectively.The strong anisotropy of the interface energy contributes to the ellipsoid-like morphology of ω phase with its major axis parallel to the 〈 1 1 1 〉 β direction.The influence of the interface on the ductility of the alloy is discussed with the calculated cleavage energies and the unstable stacking fault energies ( γ us ) extracted from the generalized stacking fault energy (GSFE). The γ cl / γ us ratio of the ( 1 1 2 ) β / ( 1 0 1 ¯ 0 ) ω interface is lower than those of the main slip planes of the bulk phases, indicating that this interface is prone to crack initiation and propagation as compared to the bulk and contributes to theω-embrittlement of β -Ti alloys.

The maximize energy captured from the wind of a grid-connected variable speed Wind Energy Conversion System (WECS) based on a Permanent Magnet Synchronous Generator (PMSG) is investigated in this paper. An adaptive back-stepping control scheme is applied to achieve maximum power point tracking in the coefficient of maximum power. The features of the proposed control scheme are that it deals with the random nature of wind speed, the uncertainties and external perturbations the acting on WECS effectively, where the bounds of the perturbations are not known in advance. At the same time, a proof of the convergence of the closed-loop system under the proposed controller is derived using the Lyapunov stability theory. Finally, simulations are conducted to illustrate the effectiveness of the proposed approach.

Quantum chemical calculations at both density functional theory (DFT) and single-point CCSD(T) levels suggest that Be2B6 (D6h, 3A1g) and Be2B7+ (D7h, 3A2′) clusters adopt interesting inverse sandwich structures with spin-triplet ground states, featuring a perfect planar B6 (or B7) monocyclic boron ring being sandwiched by two lone Be atoms. There is pronounced charge transfer from the Be atoms to the monocyclic boron rings, leading to [Be]2+[B6]4−[Be]2+ and [Be]2+[B7]3−[Be]2+ charge transfer complexes. Chemical bonding analysis showed that Be2B6 and Be2B7+ clusters have σ/π double aromaticity with 4σ and 6π delocalized electrons on the boron rings. The Be2B6 inverse sandwich possesses the smallest monocyclic boron ring motif in Be-doped boron clusters to date.

The styrenated sulfur- and phosphorus-free organic titanate (STAE) was synthesized via an in situ method with soybean oil, diethanolamine, and isopropyl titanate. The tribological and antioxidant behavior of the as-synthesized STAE as an additive in PAO was evaluated by a four-ball test, a rotary oxygen bomb test (ROBT), and differential scanning calorimetry (DSC), and its oxidative stability was estimated through thermogravimetric analysis (TGA). The as-synthesized STAE exhibits excellent antiwear and load-carrying capacities as well as good antiwear synergism with zinc dialkyldithiophosphate (ZDDP) in poly-α-olefin (PAO). STAE in PAO also showed good synergistic antioxidation effects with the traditional additive p,p-(dioctyldiphenylamine (DODPA). This is because STAE can effectively reduce the oxidation rate of DODPA, which was confirmed by the results of Fourier transform infrared spectroscopy (FTIR) and gas chromatography-tandem mass spectrometry (GC/MS).

Variant selection during solid–solid phase transformation in titanium alloys affects greatly the microstructure and mechanical properties of the alloys. Theoretical investigations of the variant selection were generally performed by using phase field simulation that considers solely the elastic coherency strain energy. In the present work, we develop a model to determine the variant selection directly from first-principles calculations. The source of the variant selection is considered to be the varying free energy gains (including both bulk and interface contributions) induced by the transformation from the parent phase to different variants of the product phase. This model is applied to investigate the effects of shear stress and alloy composition on ω variant selection during athermal β → ω transformation in binary Ti-xMo ( x ≤ 25 at.%) alloys. The random distribution of the atoms in the alloy is described by using virtual crystal approximation (VCA). We show that the tendency of variant selection becomes stronger with increasing shear stress. With increasing Mo concentration, the favorable ω variant transfers from one to another, except for the ω phase with very small particle size (e.g., radius R ≤ 1 nm) where one variant is always selected. The critical Mo concentration for the transfer of the favorable ω variant approaches to 5 at.% with increasing size of the ω phase particles and remains almost unchanged against the shear stress. At the critical Mo concentration, the considered variants have equal free energy gains and there is no variant selection. This finding opens the possibility of controlling the variant selection and the associated microstructure by changing the composition of the alloys.

There has been a growing interest in understanding whether and how people adapt to extreme weather events in a changing climate. This article presents one of the first empirical analyses of adaptation to flooding on a global scale. Using a sample of 97 countries between 1985 and 2010, we investigate the extent and pattern of flood adaptation by estimating the effects of a country's climatological risk, recent flood experiences, and socioeconomic characteristics on its flood-related fatalities. Our results provide mixed evidence on adaptation: countries facing greater long-term climatological flooding risks do not necessarily adapt better and suffer fewer fatalities; however, after controlling for the cross-country heterogeneity, we find that more recent flooding shocks have a significant and negative effect on fatalities from subsequent floods. These findings may suggest the short-term learning dynamics of adaptation and potential inefficacy of earlier flood control measures, particularly those that promote increased exposure in floodplains. Our findings provide important implications for climate adaptation policy making and climate modeling.

This paper presents a comprehensive review of high-level control techniques for upper-limb robotic training. It aims to compare and discuss the potentials of these different control algorithms, and specify future research direction. Included studies mainly come from selected papers in four review articles. To make selected studies complete and comprehensive, especially some recently-developed upper-limb robotic devices, a search was further conducted in IEEE Xplore, Google Scholar, Scopus and Web of Science using keywords (‘upper limb*’ or ‘upper body*’) and (‘rehabilitation*’ or ‘treatment*’) and (‘robot*’ or ‘device*’ or ‘exoskeleton*’). The search is limited to English-language articles published between January 2013 and December 2017. Valuable references in related publications were also screened. Comparative analysis shows that high-level interaction control strategies can be implemented in a range of methods, mainly including impedance/admittance based strategies, adaptive control techniques, and physiological signal control. Even though the potentials of existing interactive control strategies have been demonstrated, it is hard to identify the one leading to maximum encouragement from human users. However, it is reasonable to suggest that future studies should combine different control strategies to be application specific, and deliver appropriate robotic assistance based on physical disability levels of human users.

Distance estimation is vital for localization and many other applications in wireless sensor networks (WSNs). Particularly, it is desirable to implement distance estimation as well as localization without using specific hardware in low-cost WSNs. As such, both the received signal strength (RSS) based approach and the connectivity based approach have gained much attention. The RSS based approach is suitable for estimating short distances, whereas the connectivity based approach obtains relatively good performance for estimating long distances. Considering the complementary features of these two approaches, we propose a fusion method based on the maximum-likelihood estimator (MLE) to estimate the distance between any pair of neighboring nodes in a WSN through efficiently fusing the information from the RSS and local connectivity. Additionally, the method is reported under the practical log-normal shadowing model, and the associated Cramer-Rao lower bound (CRLB) is also derived for performance analysis. Both simulations and experiments based on practical measurements are carried out, and demonstrate that the proposed method outperforms any single approach and approaches to the CRLB as well.

A vehicle miles traveled (VMT) tax is often proposed to replace fuel taxes for financing the nation’s highway and road network. In this paper, we investigate households’ driving response to driving cost changes depending on their vehicle choices. Using the empirical estimates, we simulate the vehicle usage, tax burdens, and total tax revenues generated under a possible nationwide revenue-neutral flat VMT tax. Our results confirm that, compared with the current gasoline tax, a revenue-neutral flat VMT tax can be a more stable tax revenue source. We estimate that a 50% increase in average miles per gallon would lead to a 28% decrease in the total revenues raised by the current gasoline tax, while the same amount of increase in fuel economy would increase the VMT tax revenues by 4.4 % (all relative to the 2009 baseline). In the meantime, we find no significant difference between the two types of tax in their total revenues, when the pre-tax gasoline prices fluctuate by different magnitudes. A VMT tax would be slightly more regressive than the gasoline tax, but the difference is negligible. Overall, our simulation shows that VMT tax could serve as a viable alternative to gasoline taxes.

Dissolutive wetting, i.e. droplet wets and simultaneously dissolves its solid substrates, is of great significance in both academic research and practical applications. The diffusion interface at the moving contact line is one of the answers to the Huh-Scriven paradox. Besides, dissolutive wetting is the bottleneck problem in many practical fields, such as metal alloy processes, shale gas exploitation, drug release, etc. Furthermore, dissolutive wetting involves complex physical processes, i.e. wetting, diffusion and convection. The coupling transport of mass and momentum as well as the internal convection in the droplet increases the difficulty in studying dissolutive wetting. Even though previous works have been done on metal/metal, metal/ceramic systems, there has been no experimental observation on the flow details in droplets and changes of the solid-liquid interface due to the opacity of the materials in dissolutive wetting. Thus, the physical mechanism of dissolutive wetting is still far from being well understood. Based on the problems mentioned above, in this paper, dynamics of dissolutive wetting of droplets on solid surfaces is investigated by physical mechanics. From a new perspective, we carry out the molecular dynamic simulations of glucose and water dissolution pairs. we match the parameters that dominate the dissolutive wetting in our simulations with real experimental parameters. By this method, the simulation systems are simplified and the glucose molecules can be regarded as Lennard Jones particles. Experiments are also designed to show the in situ real time measurement of the dissolutive wetting. In order to obtain the flow details in the droplet, we select three pairs of high transparent materials. Beyond that, we built a dimensionless number space that divides the dissolutive wetting into two types. For small Pelect number, the convection effect is ignored. But when Pelect number is greater than one, the convection effect that leads to the uniform of the solute distribution must be considered. Morever, we obtain that the droplet follows different scaling laws in different dissolutive wetting stages. In the early stage, the surface tension dominates and the scaling law satisfies the Tanner law. Whereas scaling law in dissolutive wetting changes while diffusion and convection effect are more obvious with the dissolution of solutes. Compared with the non-convective process, the internal convection increases the energy dissipation within the dissolution pairs in our experiments and inhibits the spreading of the droplets to a certain extent. We also find that the coupling effect of dissolution and wetting process will have important influences on the molecular structure of the droplet. Overall, we establish multiscale dissolutive wetting model and reveal the scaling laws of droplet spreading in dissolutive wetting by physical mechanics. Our findings may help to further understand the mechanisms of dissolutive wetting and provide theoretical guidance of practical applications that involve dissolutive wetting.

The development of synthetic methods to obtain high value-added mesoporous Al-MCM-41 from a low-cost silicon-aluminum source with low toxicity is an active research topic in solid waste resource utilization. In particular, the controlled synthesis of MCM-41 with a two-level pore distribution is a challenging task. In this work, the synthesis of unimodal and bimodal mesoporous Al-MCM-41s was achieved using acids with different degrees of ionization from coal gasification fine residue (CGFR) as bulk solid waste generated by the coal gasification process. We determined that the degree of acid ionization affected the self-assembly of inorganic/organic species as well as condensation processes, resulting in some changes of the hexagonal mesoscopic structure. The unimodal mesoporous Al-MCM-41 with acetic acid HAc and bimodal mesoporous Al-MCM-41s with an inorganic acid environment (HCl, HNO3 or H2SO4) could be effectively prepared in a controllable manner by the silicon and aluminum source obtained at alkali dissolution time 6 h and crystallization conditions at pH 10.5 and 383 K in 72 h. Moreover, the synthesis of Al-MCM-41-HAc with different SiO2/Al2O3 molar ratios (18–89) could also be realized by different alkali dissolution times. And alkali dissolution time (2–24 h) and the crystallization conditions (pH 4.5–11.5, temperatures 373–393 K, and time 48–96 h) also affected the formation of unimodal and bimodal mesoporous Al-MCM-41-HAc. In addition, the maximum adsorption amount onto bimodal mesoporous Al-MCM-41-H2SO4 (476.19 mg g−1 at 308 K) was larger than that onto unimodal mesoporous Al-MCM-41-HAc (243.90 mg g−1 at 303 K). The mesoporous Al-MCM-41s showed good stability.

International audience; We report a comprehensive study on the structure and elastic constants of epitaxial cubic δ-TaxN (x ≈ 1) layers deposited by reactive magnetron sputtering at 570 °C on MgO(001), MgO(110) and MgO(111) substrates. X-ray diffraction shows that all layers are single-phase and have a single-crystal rocksalt-structure, growing with an epitaxial cube-on-cube relationship with respect to their MgO substrates. For (001)-orientation, Brillouin light scattering provides the measurement of c44 (137 ± 3 GPa) and c12 (130 ± 5 GPa) single-crystal elastic constants, while picosecond laser ultrasonics (PLU) provides the third independent one, c11 (530 ± 10 GPa). For (110)- and (111)-orientations, PLU provides selectively the following combinations, (c11+c12+2c44)/2 and (c11+2c12+4c44)/3, respectively. Electrical resistivity measurements show evidence of point defects in the films despite a composition close to 1:1 stoichiometry. Point defects (metal and nitrogen vacancies) are considered in our first-principles calculations to find closer agreement between experimental and theoretical lattice parameter, mass density, sound velocities and elastic constants. Sound velocities and elastic constants are found to be particularly sensitive to the presence of vacancies, resulting into a more compliant and less anisotropic material. While only ∼ − 1% mismatch is found between predicted defect-free and experimental lattice parameters, huge differences of −27% and +180% are observed for c11 and c44, respectively. These discrepancies can be rationalized by considering the presence of point defects (metal vacancy and/or Schottky defect) in concentration ∼11% in the as-deposited TaN films, a compositional value that corresponds to the lowest formation energy of δ-TaNx structure.

We investigated surface properties of metals by performing first-principles calculations. A systematic database was established for the surface relaxation, surface energy (γ), and surface stress (τ) for metallic elements in the periodic table. The surfaces were modeled by multi-layered slab structures along the direction of low-index surfaces. The surface energy γ of simple metals decreases as the atomic number increases in a given group, while the surface stress τ has its minimum in the middle. The transition metal series show parabolic trends for both γ and τ with a dip in the middle. The dip occurs at half-band filling due to a long-range Friedel oscillation of the surface charge density, which induces a strong stability to the Peierls-like transition. In addition, due to magnetic effects, the dips in the 3d metal series are shallower and deeper for γ and τ, respectively, than those of the 4d and 5d metals. The surface stress of the transition metals is typically positive, only Cr and Mn have a negative τ for the (100) surface facet, indicating that they are under compression. The light actinides have an increasing γ trend according to the atomic number. The present work provides a useful and consistent database for the theoretical modelling of surface phenomena.

International audience; The formation of the sigma phase in technologically important materials influences greatly their mechanical properties. Fundamental knowledge on the sigma phase is demanded to understand the phase stability and reasonably control its precipitation. The present work clarifies the atomic bonding characteristics of the binary sigma phase including A-Al (A = Nb, Ta) and transition metal systems (TM-TM) based on the electronic density of states (DOS) and electron localization function (ELF) calculated by using first-principles methods. We show that the atomic bonds of the binary sigma phase exhibit both metallic and covalent characters. The completely ordered A66.7Al33.3 (A = Nb, Ta) sigma compounds bear higher stability than their counterparts with atomic disordering. Besides, for a TM-TM sigma compound, the constituent atom with more electron shells or less valence electrons presents stronger electronic stability. When increasing its atomic occupancy on a specific site, the atomic bonding on the site becomes stronger.

International audience; The present work systematically clarifies the influence of the atomic mixing and the atomic order (i.e. atomic constituent distribution or site occupancy preference on inequivalent sites of a crystal) on the molar volume of the binary sigma phase. We calculated the molar volumes of 21 binary sigma compounds with different atomic order by using EMTO-CPA (Exact Muffin-Tin Orbitals - Coherent Potential Approximation) method. The calculation results follow a similar trend as the experimental data. Moreover, the calculated molar volumes with respect to the composition of the sigma phase in disordered states show that the sigma compounds do not comply with the linear volume-composition relationship. This is due to the influence of the atomic mixing and the deviation can be either negative or positive depending on the tendency of electron loss or gain of the two constituent elements. Additionally, we compared the molar volume difference (ΔVm = Vdisorder-Vorder) between the hypothetically disordered and ordered states of the binary sigma compounds. The results indicate that the effect of the atomic order on the molar volume of the sigma phase depends on the size difference and the electron configurations of the two constituent elements

An intricate understanding of the fundamental β→α phase transformation upon the presence of metastable ω phase is vital for tailoring the multiphase microstructures of titanium and titanium alloys for various specific applications. To approach this, the structures and energetics of heterophase interfaces among α, β, and ω in titanium were thoroughly investigated, using the combination of high-resolution transmission electron microscopy and first-principles density functional theory calculations. The results strongly suggest that metastable ω does not necessarily act as the precursor of α but can reduce the energy barrier for α nucleation in β. The ω/β interfaces acts as favorable nucleation sites for α which, once forms, tends to grow favorably into the β matrix. These findings validate the ω-assisted α nucleation mechanism, and adequately rationalize many TEM observations on titanium alloys.

Solute atoms such as Fe, Co, and Ni diffuse abnormally fast in α-Ti, which influences significantly the mechanical properties of the titanium alloys. Various mechanisms (e.g., the interstitial diffusion mechanism and solute-vacancy complex mechanism) have been proposed to account for the fast diffusion of these solutes in α-Ti. To elucidate such diffusion mechanism, a first-principles method is employed to calculate the formation energies, migration energy barriers, and solute-vacancy binding energies of the substitutional and interstitial solute atoms including Al, Si, Sn, V, Mn, Fe, Co, Ni, and Cu in α-Ti. Based on the calculated parameters, the diffusion mechanisms are discussed. Comparing the formation energies of the substitutional and interstitial solutes, we find that all the solute atoms prefer the substitutional configuration to the interstitial one. The interstitial migration energy barriers are quite low for all the solutes. Al and Sn diffuse mainly through normal vacancy mediated mechanism due to the high substitutional to interstitial preferential energy that leads to very low fraction of interstitial solutes (about 10 − 15 ∼ 10 − 16 at 1000 K) at thermal equilibrium state and high interstitial diffusion activation energy. The 3d metal solute atoms, especially Mn, Fe, and Co, are fast diffusers and the diffusion coefficients are dominated by the interstitial mechanism because of their sizable thermal equilibrium interstitial fractions (several percent at 1000 K). The solute-vacancy complex mechanism is not likely to account for the fast diffusions in α-Ti. We show that the direct chemical interaction between the solute and matrix atoms determines the site-occupancy of the solute atoms in α-Ti besides the atomic size effect that was commonly believed to be responsible for the fast diffusions.

This paper employs panel vector autoregression to examine the dynamic fiscal response to natural disasters. With 50-state, 1970–2013 panel data on state government finance and disaster damage, we e...

Breakdown of Schmid's law is a long-standing problem for exploring the orientation-dependent deformation mechanism in intermetallics. The lack of atomic-level understanding of the selection rules f ...

Brittle ω-precipitates in bcc β-Ti alloys are well known to dramatically degrade material plasticity and even trigger macroscopic premature fracture, posing an obstacle for structural applications. The embrittlement mechanism is intimately related to dislocation pile-up at the ω/β interface that leads to stress concentration and undesirable failure. The underlying physics of improving ductility remains to be further uncovered. Here we report a new finding in β-Ti alloy single crystal micropillar compression that the plasticity can be substantially improved by means of increasing strain rate, while mechanical strength simultaneously exhibits striking “faster is stronger” fashion. The results reveal that the improvement of micropillar plasticity upon higher loading rate can be ascribed to the wider deformation band, in contrast to equivalents under quasi-static mode. The microscopic examination shows that cross slip induced by screw dislocations governs the plasticity improvement, which is further validated by crystallographic analysis and first principle energy landscape calculations. This “dynamic self-toughening” behavior advances our fundamental understanding to the plastic deformation mechanism of ω-precipitate contained bcc β-Ti alloys. Keywords: Ti alloy micropillars, Omega-precipitates, Strain rate, Plasticity, Deformation band, Dislocations

Gadolinium-containing fullerenol Gd@C82(OH)22 has demonstrated low-toxicity and highly therapeutic efficacy in inhibiting tumor growth and metastasis through new strategy of encaging cancer, however, little is known about the mechanisms how this nanoparticle regulates fibroblast cells to prison (instead of poison) cancer cells. Here, we report that Gd@C82(OH)22 promote the binding activity of tumor necrosis factor (TNFα) to tumor necrosis factor receptors 2 (TNFR2), activate TNFR2/p38 MAPK signaling pathway to increase cellular collagen expression in fibrosarcoma cells and human primary lung cancer associated fibroblasts isolated from patients. We also employ molecular dynamics simulations to study the atomic-scale mechanisms that dictate how Gd@C82(OH)22 mediates interactions between TNFα and TNFRs. Our data suggest that Gd@C82(OH)22 might enhance the association between TNFα and TNFR2 through a "bridge-like" mode of interaction; by contrast, the fullerenol appears to inhibit TNFα-TNFR1 association by binding to two of the receptor's cysteine-rich domains. In concert, our results uncover a sequential, systemic process by which Gd@C82(OH)22 acts to prison tumor cells, providing new insights into principles of designs of cancer therapeutics.

Three-dimensional hierarchical metal oxide core/shell nanowire arrays (HMONAs) have become promising pseudocapacitive materials due to their integrated smart architectures. However, these core/shell nanostructures have unsatisfactory structural stability and frequently suffer destruction during their fabrication process and their charge–discharge cycles, thus limiting their application lifespan. Herein, a general strategy based on the minimization of the lattice mismatch between the shell and the backbone at the nanoscale interface has been proposed to improve the cycling stability of the HMONAs. This strategy is achieved by a facile hydrothermal pretreatment under mild acidic condition, where a selective dissolution process occurs for interface optimization. To prove the concept, three typical HMONAs, α-MnO2 nanotube@δ-MnO2 nanosheet core/shell arrays, α-MnO2 nanotube@NiO nanosheet core/shell arrays and Co3O4@MnO2 core/shell nanoarrays, were synthesized for interface optimization. It was found that these thermodynamically unstable nanostructures in the shells of HMONAs can be selectively dissolved under a hydrothermal process, leading to enhanced stability of HMONAs. The comparison study indicates that all treated HMONAs exhibit excellent capacitance retention of 93.2% (MnO2@MnO2), 94.3% (MnO2@NiO) and 95.3% (Co3O4@MnO2) after 5000 cycles, which are 22.9%, 9.3% and 20.1% higher, respectively, than those of the untreated HMONAs. Furthermore, the symmetrical supercapacitors based on treated MnO2@MnO2 nanoarrays electrodes also demonstrate 92% capacitance retention after 5000 cycles, showing better comprehensive performance than their untreated counterpart (78% capacitance retention). The general strategy of nanoscale interface optimization provides new opportunities in pushing the cycling stability limit of HMONAs.

Tissue injuries are inevitably accompanied with immune responses. Understanding the effects of biomaterials on immunology regulation is critical for biomaterial development and tissue regeneration. Inflammatory cytokines secreted from macrophages promote the migration of mesenchymal stem cells (MSCs) to the damaged tissue sites and their subsequent participation in tissue repair. However, the effects of inflammatory cytokines caused by tissue injury on MSC behaviors urgently need to be revealed. Understanding and subsequently manipulating the interactions between immune cells and stem cells will provide us with new therapeutic strategies for tissue regeneration. Nanoparticles having immunomodulatory properties can modulate MSCs' functions in the inflammatory microenvironment. In this study, an immunomodulatory nanoparticle Gd@C82(OH)22 was used to manipulate MSC differentiation in inflammatory microenvironment. The results suggested that macrophage-derived inflammation induces osteogenic differentiation of MSCs by activating the JNK/STAT3 pathway. Gd@C82(OH)22 modulates inflammation-induced differentiation of MSCs in a dose-dependent manner through the JNK/STAT3 pathway. Low concentration of Gd@C82(OH)22 facilitates osteogenesis and high concentration suppresses osteogenesis of hMSCs in the inflammatory microenvironment. This study suggests that Gd@C82(OH)22 can act as a promising immunomodulator to differentiate stem cells and improve stem cell-based therapeutic efficiency for biomedical regeneration in inflammatory microenvironments.

Increasing the solubility of Al and inhibiting the growth of Ti3Al precipitates in high temperature titanium alloy improve both the thermal strength and thermal stability of the alloy. In principle, this may be achieved by adding some other alloying atoms which attract Al so as to serve as traps for Al in the alloy. In the present work, the interaction energies between Al and alloying atoms X with X covering all the transition metal (TM) and noble metal (NM) elements in the Chemical Elemental Period Table (CEPT) are calculated by using a first principles method in order to screen the traps for Al. The effects of temperature (taking Mo-Al interaction as an example) as well as the newly found off-center site-occupation of alloying atoms (Acta Mater. 197, 2020, 91) on the interaction energies are considered. We show that the interactions between Al and the TM alloying atoms early in the CEPT are weak. The middle TM alloying atoms attract but the late TM and NM ones repel Al. At finite temperature, the lattice vibration enhances whereas the configurational entropy weakens the Mo-Al attraction. Both effects become stronger with increasing temperature. The physical origins underlying the X-Al interactions are revealed by analyzing the electronic density of states and bonding charge density. Alloying atoms such as Mo, Tc, Ru, W, Re, and Os are identified to benefit the strength and thermal stability of high temperature titanium alloys. This work is helpful to the rational design of high temperature titanium alloys.

In this paper, an optimal design of a multibit interpolative sigma delta modulator (SDM) based on the absolute stability criterion is proposed. There are two types of midtread quantizers, namely, the uniform midtread quantizer and the nonuniform midtread quantizer. It is shown in this paper that the uniform midtread quantizer is the optimal one between these two types of the midtread quantizers in the sense of minimizing the maximum output input ratio of the midtread quantizer. A loop filter of the multibit interpolative SDM is designed based on the minimization of the energy of the noise transfer function in signal band subject to the strictly stable or the marginally stable condition of the loop filter, the absolute stability criterion, and the specifications on both the noise transfer function in the signal band and the magnitude response of the loop filter outside the signal band. Computer numerical simulation results show that our proposed multibit interpolative SDM achieves a broader stability margin and a higher signal-to-noise ratio compared to the state-of-art designs.

The novelty of this paper is the adjustable workspace and torque capacity of a compliant ankle rehabilitation robot (CARR). The robot has three rotational degrees of freedom (DOFs) redundantly actuated by four compliant actuators. It suffers from conflicting workspace and actuation torque due to the use of a parallel mechanism and compliant actuators. To address this issue, also considering physical constraints imposed by human users, the CARR is designed with reconfigurability to make a trade-off between workspace and torque capacity for meeting different training requirements. Theoretical analysis indicates that varying kinematic and dynamic performance of the robot can be achieved by reconfiguring the layout of the actuators. Experiments with/without load also demonstrate the validity of the reconfigurable robotic design for practical applications.

The Fisher linear discriminant analysis (FLDA)-based method is a common method for jointly optimizing the intraclass separation and the interclass separation of the projected feature vectors by defining the objective function as the ratio of the intraclass separation over the interclass separation. To address the eigenproblem of the FLDA, a quadratic equality constraint is imposed on the square of the $$l_{2}$$ norm of the decision vector. However, the constrained optimization problem is highly nonconvex. This paper proposes to reformulate the objective function as a weighted sum of the intraclass separation and the interclass separation subject to the same quadratic equality constraint on the square of the $$l_{2}$$ norm of the decision vector. Although both the objective function and the feasible set of the optimization problem are still nonconvex, this paper shows that the global minimum of the objective functional value is equal to the minimum singular value of the Hessian matrix of the objective function. Also, the globally optimal solution of the optimization problem is in the null space of the Hessian matrix minus this singular value multiplied by the identity matrix. As it is only required to find the singular value of the Hessian matrix, no numerical optimization-based computer aided design tool is required to find the globally optimal solution. Therefore, the globally optimal solution can be found in real time. Experimental results demonstrate the effectiveness of our proposed method.

Using density-functional theory, we determine the generalized stacking fault energy (GSFE) for the { 1 1 ¯ 2 } 〈 1 ¯ 11 〉 twinning system in ferromagnetic (FM) body-centered cubic Fe and Fe-Cr alloys with molar fraction of Cr ≤ 0.5 . We adopt both reflection and isosceles twinning pathways and reveal the magnetic ordering effects on the GSFE by contrasting the FM results to those obtained for the magnetically disordered paramagnetic (PM) state. The results show that the isosceles twin boundary configuration is energetically preferred in this binary. The loss of long-range magnetic order lowers the GSFE amplitude but increases the twin boundary migration (TBM) energy regardless of the Cr content. The twin boundary formation (TBF) energy and the TBM energy show non-linear dependences on Cr content in the FM and PM states, and the effect of Cr on these properties critically depends on the magnetic state. We discuss our results in regard to the stable twin boundary structure and deformation twinning experimentally observed in homogeneous Fe-50 wt.% Cr alloy up to temperatures slightly above the magnetic ordering temperature.