The durability of reinforced concrete structures is greatly influenced by the corrosion of the reinforcement. In addition to air pollution related to the repair of corroded structures, chloride ions are the main facto...The durability of reinforced concrete structures is greatly influenced by the corrosion of the reinforcement. In addition to air pollution related to the repair of corroded structures, chloride ions are the main factors of corrosion of reinforced concrete structures. This study aims to valorize a clay inhibitor against reinforcement corrosion in reinforced concrete. This clay (Attapulgite) was incorporated into reinforced concretes at different percentages of substitution of calcined attapulgite (0%, 5% and 10%) to cement in the formulation. The corrosion inhibitory power of attapulgite is evaluated in reinforced concretes subjected to the action of chloride ions at different intervals in the NaCl solution (1 day, 21 days and 45 days) by electrochemical methods (zero current chronopotentiometry, polarization curves and electrochemical impedance spectroscopy). This study showed that in the presence of chloride ions, the composition based on 10% attapulgite has an appreciable inhibitory effect with an average inhibitory efficiency of 82%.展开更多
Most reinforced concrete structures in seaside locations suffer from corrosion damage to the reinforcement, limiting their durability and necessitating costly repairs. To improve their performance and durability, we h...Most reinforced concrete structures in seaside locations suffer from corrosion damage to the reinforcement, limiting their durability and necessitating costly repairs. To improve their performance and durability, we have investigated in this paper Aloe vera extracts as a green corrosion inhibitor for reinforcing steel in NaCl environments. Using electrochemical methods (zero-intensity chronopotentiometry, Tafel lines and electrochemical impedance spectroscopy), this experimental work investigated the effect of these Aloe vera (AV) extracts on corrosion inhibition of concrete reinforcing bar (HA, diameter 12mm) immersed in a 0.5M NaCl solution. The results show that Aloe vera extracts have an average corrosion-inhibiting efficacy of around 86% at an optimum concentration of 20%.展开更多
To further explore the human visual system( HVS),the perceptual grouping( PG), which has been proven to play an important role in the HVS, is adopted to design an effective image quality assessment( IQA) model. ...To further explore the human visual system( HVS),the perceptual grouping( PG), which has been proven to play an important role in the HVS, is adopted to design an effective image quality assessment( IQA) model. Compared with the existing fixed-window-based models, the proposed one is an adaptive window-like model that introduces the perceptual grouping strategy into the IQA model. It works as follows: first,it preprocesses the images by clustering similar pixels into a group to the greatest extent; then the structural similarity is used to compute the similarity of the superpixels between reference and distorted images; finally, it integrates all the similarity of superpixels of an image to yield a quality score. Experimental results on three databases( LIVE, IVC and MICT) showthat the proposed method yields good performance in terms of correlation with human judgments of visual quality.展开更多
The electrochemical behaviours of unrecrystallized and recrystallized Ti12Mo5Ta alloys were compared with those of the unrecrystallized Ti12 Mo alloy and commercial pure titanium(cp-Ti). Experiments were carried out...The electrochemical behaviours of unrecrystallized and recrystallized Ti12Mo5Ta alloys were compared with those of the unrecrystallized Ti12 Mo alloy and commercial pure titanium(cp-Ti). Experiments were carried out using physiological 0.9% NaCl solution(pH 2.3) at 37 °C. Very low passive current densities(in order of 10-6 A/cm2) were obtained from the anodic polarization curves, indicating high resistances of all samples in acidified 0.9% Na Cl solution. Scanning electron microscopy(SEM) was employed to observe the surface morphology and all sample surfaces were identically corroded, no pitting, cracks, or other defects appeared on the sample surfaces after anodic potentiodynamic polarization tests. Equivalent circuit was used for modeling the electrochemical impedance spectroscopy(EIS) data, in order to characterize the sample surface and better understand the effect of Mo and Ta addition on the cp-Ti and the effect of recrystallization. The EIS results confirm that all titanium samples exhibit passivity in physiological 0.9% NaCl solution(pH 2.3) at open circuit potential(polarization resistance is around 105 Ω·cm2). The corrosion resistance of these samples in physiological 0.9% NaCl solution(pH 2.3) at 37 °C is in the following order of recrystallized Ti12Mo5Ta〉 unrecrystallized Ti12Mo5Ta 〉 unrecrystallized Ti12Mo 〉 cp-Ti.展开更多
Omni Processors(OP)are machines which use sludge as a fuel to generate electricity and clean water,but create ash at the same time.In the present study,fly ash and bottom ash are investigated as materials for potentia...Omni Processors(OP)are machines which use sludge as a fuel to generate electricity and clean water,but create ash at the same time.In the present study,fly ash and bottom ash are investigated as materials for potential reuse in the construction field.First,the granular size,density and Blaine finesse are determined.Then,the chemical composition and microstructure are obtained by means of X-ray fluorescence and Scanning Electron Microscopy-Energy Dispersive Spectroscopy(SEM-EDS),respectively.Finally,ashes reactivity is determined by two chemical methods(modified Chapelle test,bound water content R3)and a mechanical method(pozzolanic activity index).The characterization results indicate two material types:fly ash similar to cement and bottom ash similar to fine sand.That’s why the mortars mechanical strength with fly ash 0%-30%is better than that with bottom ash at the same rate.Fly ash slightly decreases the mechanical strength of mortars while bottom ash induces a much more significant decrease.展开更多
The bending and free vibration of porous functionally graded(PFG)beams resting on elastic foundations are analyzed.The material features of the PFG beam are assumed to vary continuously through the thickness according...The bending and free vibration of porous functionally graded(PFG)beams resting on elastic foundations are analyzed.The material features of the PFG beam are assumed to vary continuously through the thickness according to the volume fraction of components.The foundation medium is also considered to be linear,homogeneous,and isotropic,and modeled using the Winkler-Pasternak law.The hyperbolic shear deformation theory is applied for the kinematic relations,and the equations of motion are obtained using the Hamilton’s principle.An analytical solution is presented accordingly,assuming that the PFG beam is simply supported.Comparisons with the open literature are implemented to verify the validity of such a formulation.The effects of the elastic foundations,porosity volume percentage and span-to-depth ratio are finally discussed in detail.展开更多
In this paper, we describe 2 kinds of printed dipole arrays and compare the performances of these arrays in term of reflexion coefficient, radiation pattern and dimensions. It is interesting to design array in order t...In this paper, we describe 2 kinds of printed dipole arrays and compare the performances of these arrays in term of reflexion coefficient, radiation pattern and dimensions. It is interesting to design array in order to obtain better performances in term of omnidirectional radiation pattern in comparison with single element. We choose this elementary source in order to obtain compact array with good performances. These antenna arrays are designed to have omnidirectional radiation pattern with horizontal polarization. We present an application dedicated to compact base station in the last section.展开更多
In this paper, an antenna with reconfigurable band notches, for cognitive radio applications, is proposed. The antenna can be operated as ultra wideband, and is reconfigurable in terms of the ability to select a notch...In this paper, an antenna with reconfigurable band notches, for cognitive radio applications, is proposed. The antenna can be operated as ultra wideband, and is reconfigurable in terms of the ability to select a notched band in the SRR resonant frequency. The reconfigurable band notches are induced using a band-stop filter based on split-ring resonators (SRRs), and are controlled using electronic switches mounted over the SRRs. For this sake, the design of the band-stop filter is proposed. A prototype of filter is fabricated and measured. The incorporation of a band-stop filter, into a wideband antenna, is then looked into. The proposed antenna is designed and simulated using Ansoft HFSS. A prototype of the antenna is fabricated and measured. A good analogy between simulated and measured results is obtained.展开更多
This paper describes our contribution in the ANR (Agence Nationale de la Recherche) project called GELOCOM (GEo-LOCalisation de telephOnes Mobiles) managed by the THALES Communications company, dedicated to the emerge...This paper describes our contribution in the ANR (Agence Nationale de la Recherche) project called GELOCOM (GEo-LOCalisation de telephOnes Mobiles) managed by the THALES Communications company, dedicated to the emergency localization of cellular phones. This contribution takes place in the field of antennas, with the development of broad-band systems: a circular array of six elements with separated outputs for the receiving part. In this paper, we present the design and the characterization of broad-band double ellipse array antenna. This special structure is chosen in order to obtain a good omnidirectional radiation pattern, enhance the gain and maximize the V/H polarization ratio. In comparison with the already existing antenna systems in the wireless market for similar purposes, the proposed antenna has considerably shown better performance which makes it competitive among other antenna models. For the design and optimization of antennas, we use CST MWS software. The antennas have been designed and successfully measured.展开更多
The valorization of Senegalese attapulgite clay in concrete, as a solution against the exhaustion of the cement deposits was studied. In that purpose, attapulgite was first calcined at 800°C to make it reactive a...The valorization of Senegalese attapulgite clay in concrete, as a solution against the exhaustion of the cement deposits was studied. In that purpose, attapulgite was first calcined at 800°C to make it reactive and added in concrete by substitution of Portland cement (CEM I 52.5N) at contents of 0, 5 and 10% by conserving a constant water/cement ratio value of 0.65. The effects of the partial replacement of cement by attapulgite on the physicochemical and mechanical properties of the concrete as well as on the steel-concrete bond were examined. For this purpose, the water porosity, the intrinsic permeability and the density of the clay-based concrete were evaluated. Compression, tensile and pull-out tests were carried out to determine the impact of clay on the Young modulus, the compressive and tensile strengths and the steel-concrete bond. This study was completed by a characterization of the pozzolanic reactivity of calcined attapulgite. All the results of these studies were compared with those of Portland cement as a reference. The substitution of cement by attapulgite up to 10% in concrete has only a small influence on its porosity and permeability and confers to the concrete gain in compressive strength of 11%. However, it caused a loss of steel-concrete bond of 10%.展开更多
This paper presents the design and the experimental characterization of a new multi-band antenna consisting of three folded monopoles dedicated to mobile communication systems. The originality of this paper is to get ...This paper presents the design and the experimental characterization of a new multi-band antenna consisting of three folded monopoles dedicated to mobile communication systems. The originality of this paper is to get the PMR (Professional or Private Mobile Radio) band with the GSM (Global System for Mobile Communications), DCS (Digital Cellular System) and UMTS (Universal Mobile Telecommunications System) bands. The main lobe of the antenna radiates in the zenith direction with a linear polarization over all bands. It is interesting to design the proposed antenna in order to obtain better performances in terms of directive radiation pattern (especially in the PMR band) in comparison with the already existing antenna systems in the wireless market for similar purposes. The prototype was studied with the software CST-MWS (Micro wave studio 2012). The antenna has been designed and successfully measured.展开更多
An approach to supervised classification and regression of superconductive materials is proposed which builds on the DeepSet technology.This enables us to provide the chemical constituents of the examined compounds as...An approach to supervised classification and regression of superconductive materials is proposed which builds on the DeepSet technology.This enables us to provide the chemical constituents of the examined compounds as an input to the algorithm,while avoiding artefacts that could originate from the chosen ordering in the list.The performance of the method are successfully challenged for both classification(tag a given material as superconducting)and regression(quantifying the associated critical temperature).We then searched through the International Mineralogical Association list with the trained neural network.Among the obtained superconducting candidates,three materials were selected to undergo a thorough experimental characterization.Superconductivity has been indeed confirmed for the synthetic analogue of michenerite,PdBiTe,and observed for the first time in monchetundraite,Pd2NiTe2,at critical temperatures in good agreement with the theory predictions.This latter is the first certified superconducting material to be identified by artificial intelligence methodologies.展开更多
Anharmonicity and local disorder(polymorphism)are ubiquitous in perovskite physics,inducing various phenomena observed in scattering and spectroscopy experiments.Several of these phenomena still lack interpretation fr...Anharmonicity and local disorder(polymorphism)are ubiquitous in perovskite physics,inducing various phenomena observed in scattering and spectroscopy experiments.Several of these phenomena still lack interpretation from first principles since,hitherto,no approach is available to account for anharmonicity and disorder in electron–phonon couplings.Here,relying on the special displacement method,we develop a unified treatment of both and demonstrate that electron–phonon coupling is strongly influenced when we employ polymorphous perovskite networks.We uncover that polymorphism in halide perovskites leads to vibrational dynamics far from the ideal noninteracting phonon picture and drives the gradual change in their band gap around phase transition temperatures.We also clarify that combined band gap corrections arising from disorder,spin-orbit coupling,exchange–correlation functionals of high accuracy,and electron–phonon coupling are all essential.Our findings agree with experiments,suggesting that polymorphism is the key to address pending questions on perovskites’technological applications.展开更多
The primitive Wigner-Seitz cell and corresponding first Brillouin zone(FBZ)are typically used in calculations of lattice vibrational and transport properties as they contain the smallest number of degrees of freedom a...The primitive Wigner-Seitz cell and corresponding first Brillouin zone(FBZ)are typically used in calculations of lattice vibrational and transport properties as they contain the smallest number of degrees of freedom and thus have the cheapest computational cost.However,in complex materials,the FBZ can take on irregular shapes where lattice symmetries are not apparent.Thus,conventional cells(with more atoms and regular shapes)are often used to describe materials,though dynamical and transport calculations are more expensive.Here we discuss an efficient anharmonic lattice dynamic method that maps conventional cell dynamics to primitive cell dynamics based on translational symmetries.Such symmetries have not been utilized in typical lattice dynamical calculations.This leads to phase interference conditions that act like conserved quantum numbers and a conservation rule for phonon scattering that is hidden in conventional dynamics which significantly reduces the computational cost.We demonstrate this method for phonon transport in a variety of materials with inputs from first-principles calculations and attribute its efficiency to reduced scattering phase space and fewer summations in scattering matrix element calculations.展开更多
Proton exchange membrane(PEM)fuel cell has been regarded as a promising approach to the decarbonization and diversification of energy sources.In recent years,durability and cost issues of PEM fuel cells are increasing...Proton exchange membrane(PEM)fuel cell has been regarded as a promising approach to the decarbonization and diversification of energy sources.In recent years,durability and cost issues of PEM fuel cells are increasingly significant with the rapid increase of power density.However,the failure to maintain the cell consistency,as one major cause of the above issue,has attracted little attention.Therefore,this study intends to figure out the underlying cause of cell inconsistency and provide solutions to it from the perspective of multi-physics transport coupled with electrochemical reactions.The PEM fuel cells with electrodes under two compression modes are firstly discussed to fully explain the relationship of cell performance and consistency to electrode structure and multi-physics transport.The result indicates that one main cause of cell inconsistency is the intrinsic conflict between the separated transport and cooperated consumption of oxygen and electron throughout the active area.Then,a mixed-pathway electrode design is proposed to reduce the cell inconsistency by enhancing the mixed transport of oxygen and electron in the electrode.It is found that the mixing of pathways in electrodes at under-rib region is more effective than that at the under-channel region,and can achieve an up to 40%reduction of the cell inconsistency with little(3.3%)sacrificed performance.In addition,all the investigations are implemented based on a self-developed digitalization platform that reconstructs the complex physical–chemical system of PEM fuel cells.The fully observable physical information of the digitalized cells provides strong support to the related analysis.展开更多
EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties.The code combines density functional perturbation theory and maximally localized Wannier func...EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties.The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements,and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional materials.Here,we report on significant developments in the code since 2016,namely:a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation;a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory;an optics module for calculations of phonon-assisted indirect transitions;a module for the calculation of small and large polarons without supercells;and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement method.For each capability,we outline the methodology and implementation and provide example calculations.展开更多
文摘The durability of reinforced concrete structures is greatly influenced by the corrosion of the reinforcement. In addition to air pollution related to the repair of corroded structures, chloride ions are the main factors of corrosion of reinforced concrete structures. This study aims to valorize a clay inhibitor against reinforcement corrosion in reinforced concrete. This clay (Attapulgite) was incorporated into reinforced concretes at different percentages of substitution of calcined attapulgite (0%, 5% and 10%) to cement in the formulation. The corrosion inhibitory power of attapulgite is evaluated in reinforced concretes subjected to the action of chloride ions at different intervals in the NaCl solution (1 day, 21 days and 45 days) by electrochemical methods (zero current chronopotentiometry, polarization curves and electrochemical impedance spectroscopy). This study showed that in the presence of chloride ions, the composition based on 10% attapulgite has an appreciable inhibitory effect with an average inhibitory efficiency of 82%.
文摘Most reinforced concrete structures in seaside locations suffer from corrosion damage to the reinforcement, limiting their durability and necessitating costly repairs. To improve their performance and durability, we have investigated in this paper Aloe vera extracts as a green corrosion inhibitor for reinforcing steel in NaCl environments. Using electrochemical methods (zero-intensity chronopotentiometry, Tafel lines and electrochemical impedance spectroscopy), this experimental work investigated the effect of these Aloe vera (AV) extracts on corrosion inhibition of concrete reinforcing bar (HA, diameter 12mm) immersed in a 0.5M NaCl solution. The results show that Aloe vera extracts have an average corrosion-inhibiting efficacy of around 86% at an optimum concentration of 20%.
基金The National Natural Science Foundation of China(No.81272501)the National Basic Research Program of China(973Program)(No.2011CB707904)Taishan Scholars Program of Shandong Province,China(No.ts20120505)
文摘To further explore the human visual system( HVS),the perceptual grouping( PG), which has been proven to play an important role in the HVS, is adopted to design an effective image quality assessment( IQA) model. Compared with the existing fixed-window-based models, the proposed one is an adaptive window-like model that introduces the perceptual grouping strategy into the IQA model. It works as follows: first,it preprocesses the images by clustering similar pixels into a group to the greatest extent; then the structural similarity is used to compute the similarity of the superpixels between reference and distorted images; finally, it integrates all the similarity of superpixels of an image to yield a quality score. Experimental results on three databases( LIVE, IVC and MICT) showthat the proposed method yields good performance in terms of correlation with human judgments of visual quality.
基金supported by a grant from the Romanian National Authority for Scientific Research, CNCS-UEFISCDI, project number PN-II-ID-PCE-20113-0218
文摘The electrochemical behaviours of unrecrystallized and recrystallized Ti12Mo5Ta alloys were compared with those of the unrecrystallized Ti12 Mo alloy and commercial pure titanium(cp-Ti). Experiments were carried out using physiological 0.9% NaCl solution(pH 2.3) at 37 °C. Very low passive current densities(in order of 10-6 A/cm2) were obtained from the anodic polarization curves, indicating high resistances of all samples in acidified 0.9% Na Cl solution. Scanning electron microscopy(SEM) was employed to observe the surface morphology and all sample surfaces were identically corroded, no pitting, cracks, or other defects appeared on the sample surfaces after anodic potentiodynamic polarization tests. Equivalent circuit was used for modeling the electrochemical impedance spectroscopy(EIS) data, in order to characterize the sample surface and better understand the effect of Mo and Ta addition on the cp-Ti and the effect of recrystallization. The EIS results confirm that all titanium samples exhibit passivity in physiological 0.9% NaCl solution(pH 2.3) at open circuit potential(polarization resistance is around 105 Ω·cm2). The corrosion resistance of these samples in physiological 0.9% NaCl solution(pH 2.3) at 37 °C is in the following order of recrystallized Ti12Mo5Ta〉 unrecrystallized Ti12Mo5Ta 〉 unrecrystallized Ti12Mo 〉 cp-Ti.
文摘Omni Processors(OP)are machines which use sludge as a fuel to generate electricity and clean water,but create ash at the same time.In the present study,fly ash and bottom ash are investigated as materials for potential reuse in the construction field.First,the granular size,density and Blaine finesse are determined.Then,the chemical composition and microstructure are obtained by means of X-ray fluorescence and Scanning Electron Microscopy-Energy Dispersive Spectroscopy(SEM-EDS),respectively.Finally,ashes reactivity is determined by two chemical methods(modified Chapelle test,bound water content R3)and a mechanical method(pozzolanic activity index).The characterization results indicate two material types:fly ash similar to cement and bottom ash similar to fine sand.That’s why the mortars mechanical strength with fly ash 0%-30%is better than that with bottom ash at the same rate.Fly ash slightly decreases the mechanical strength of mortars while bottom ash induces a much more significant decrease.
文摘The bending and free vibration of porous functionally graded(PFG)beams resting on elastic foundations are analyzed.The material features of the PFG beam are assumed to vary continuously through the thickness according to the volume fraction of components.The foundation medium is also considered to be linear,homogeneous,and isotropic,and modeled using the Winkler-Pasternak law.The hyperbolic shear deformation theory is applied for the kinematic relations,and the equations of motion are obtained using the Hamilton’s principle.An analytical solution is presented accordingly,assuming that the PFG beam is simply supported.Comparisons with the open literature are implemented to verify the validity of such a formulation.The effects of the elastic foundations,porosity volume percentage and span-to-depth ratio are finally discussed in detail.
文摘In this paper, we describe 2 kinds of printed dipole arrays and compare the performances of these arrays in term of reflexion coefficient, radiation pattern and dimensions. It is interesting to design array in order to obtain better performances in term of omnidirectional radiation pattern in comparison with single element. We choose this elementary source in order to obtain compact array with good performances. These antenna arrays are designed to have omnidirectional radiation pattern with horizontal polarization. We present an application dedicated to compact base station in the last section.
文摘In this paper, an antenna with reconfigurable band notches, for cognitive radio applications, is proposed. The antenna can be operated as ultra wideband, and is reconfigurable in terms of the ability to select a notched band in the SRR resonant frequency. The reconfigurable band notches are induced using a band-stop filter based on split-ring resonators (SRRs), and are controlled using electronic switches mounted over the SRRs. For this sake, the design of the band-stop filter is proposed. A prototype of filter is fabricated and measured. The incorporation of a band-stop filter, into a wideband antenna, is then looked into. The proposed antenna is designed and simulated using Ansoft HFSS. A prototype of the antenna is fabricated and measured. A good analogy between simulated and measured results is obtained.
文摘This paper describes our contribution in the ANR (Agence Nationale de la Recherche) project called GELOCOM (GEo-LOCalisation de telephOnes Mobiles) managed by the THALES Communications company, dedicated to the emergency localization of cellular phones. This contribution takes place in the field of antennas, with the development of broad-band systems: a circular array of six elements with separated outputs for the receiving part. In this paper, we present the design and the characterization of broad-band double ellipse array antenna. This special structure is chosen in order to obtain a good omnidirectional radiation pattern, enhance the gain and maximize the V/H polarization ratio. In comparison with the already existing antenna systems in the wireless market for similar purposes, the proposed antenna has considerably shown better performance which makes it competitive among other antenna models. For the design and optimization of antennas, we use CST MWS software. The antennas have been designed and successfully measured.
文摘The valorization of Senegalese attapulgite clay in concrete, as a solution against the exhaustion of the cement deposits was studied. In that purpose, attapulgite was first calcined at 800°C to make it reactive and added in concrete by substitution of Portland cement (CEM I 52.5N) at contents of 0, 5 and 10% by conserving a constant water/cement ratio value of 0.65. The effects of the partial replacement of cement by attapulgite on the physicochemical and mechanical properties of the concrete as well as on the steel-concrete bond were examined. For this purpose, the water porosity, the intrinsic permeability and the density of the clay-based concrete were evaluated. Compression, tensile and pull-out tests were carried out to determine the impact of clay on the Young modulus, the compressive and tensile strengths and the steel-concrete bond. This study was completed by a characterization of the pozzolanic reactivity of calcined attapulgite. All the results of these studies were compared with those of Portland cement as a reference. The substitution of cement by attapulgite up to 10% in concrete has only a small influence on its porosity and permeability and confers to the concrete gain in compressive strength of 11%. However, it caused a loss of steel-concrete bond of 10%.
文摘This paper presents the design and the experimental characterization of a new multi-band antenna consisting of three folded monopoles dedicated to mobile communication systems. The originality of this paper is to get the PMR (Professional or Private Mobile Radio) band with the GSM (Global System for Mobile Communications), DCS (Digital Cellular System) and UMTS (Universal Mobile Telecommunications System) bands. The main lobe of the antenna radiates in the zenith direction with a linear polarization over all bands. It is interesting to design the proposed antenna in order to obtain better performances in terms of directive radiation pattern (especially in the PMR band) in comparison with the already existing antenna systems in the wireless market for similar purposes. The prototype was studied with the software CST-MWS (Micro wave studio 2012). The antenna has been designed and successfully measured.
基金This research was supported by the Grant Agency of the Czech Republic(project No.22-26485S)the MIUR-PRIN2017 via project“TEOREM deciphering geological processes using Terrestrial and Extraterrestrial ORE Minerals”,prot.2017AK8C32the Italian Ministero dell’Istruzione,dell’Universitàe della Ricerca through the“Progetto Dipartimenti di Eccellenza 2018-2022”.
文摘An approach to supervised classification and regression of superconductive materials is proposed which builds on the DeepSet technology.This enables us to provide the chemical constituents of the examined compounds as an input to the algorithm,while avoiding artefacts that could originate from the chosen ordering in the list.The performance of the method are successfully challenged for both classification(tag a given material as superconducting)and regression(quantifying the associated critical temperature).We then searched through the International Mineralogical Association list with the trained neural network.Among the obtained superconducting candidates,three materials were selected to undergo a thorough experimental characterization.Superconductivity has been indeed confirmed for the synthetic analogue of michenerite,PdBiTe,and observed for the first time in monchetundraite,Pd2NiTe2,at critical temperatures in good agreement with the theory predictions.This latter is the first certified superconducting material to be identified by artificial intelligence methodologies.
基金M.Z.acknowledges funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant Agreement No.899546This research was also funded by the European Union(project ULTRA-2DPK/HORIZON-MSCA-2022-PF-01/Grant Agreement No.101106654)+2 种基金Views and opinions expressed are however those of the authors only and do not necessarily reflect those of the European Union or the European Commission.Neither the European Union nor the granting authority can be held responsible for them.J.E.acknowledges financial support from the Institut Universitaire de France.F.G.was supported by the National Science Foundation under CSSI Grant No.2103991 and DMREF Grant No.2119555The work at institute FOTON and ISCR was supported by the European Union’s Horizon 2020 research and innovation program under grant agreement 861985(PeroCUBE)and grant agreement 899141(PoLLoC)G.V.acknowledges support from the Agence Nationale pour la Recherche through the CPJ program.We acknowledge that the results of this research have been achieved using the DECI resource Prometheus at CYFRONET in Poland[https://www.cyfronet.pl/]with support from the PRACE aisbl and HPC resources from the Texas Advanced Computing Center(TACC)at The University of Texas at Austin[http://www.tacc.utexas.edu].
文摘Anharmonicity and local disorder(polymorphism)are ubiquitous in perovskite physics,inducing various phenomena observed in scattering and spectroscopy experiments.Several of these phenomena still lack interpretation from first principles since,hitherto,no approach is available to account for anharmonicity and disorder in electron–phonon couplings.Here,relying on the special displacement method,we develop a unified treatment of both and demonstrate that electron–phonon coupling is strongly influenced when we employ polymorphous perovskite networks.We uncover that polymorphism in halide perovskites leads to vibrational dynamics far from the ideal noninteracting phonon picture and drives the gradual change in their band gap around phase transition temperatures.We also clarify that combined band gap corrections arising from disorder,spin-orbit coupling,exchange–correlation functionals of high accuracy,and electron–phonon coupling are all essential.Our findings agree with experiments,suggesting that polymorphism is the key to address pending questions on perovskites’technological applications.
基金The calculations used resources of the Compute and Data Environment for Science(CADES)at the Oak Ridge National Laboratory,supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC05-00OR22725resources of the National Energy Research Scientific Computing Center,supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC02-05CH11231.
文摘The primitive Wigner-Seitz cell and corresponding first Brillouin zone(FBZ)are typically used in calculations of lattice vibrational and transport properties as they contain the smallest number of degrees of freedom and thus have the cheapest computational cost.However,in complex materials,the FBZ can take on irregular shapes where lattice symmetries are not apparent.Thus,conventional cells(with more atoms and regular shapes)are often used to describe materials,though dynamical and transport calculations are more expensive.Here we discuss an efficient anharmonic lattice dynamic method that maps conventional cell dynamics to primitive cell dynamics based on translational symmetries.Such symmetries have not been utilized in typical lattice dynamical calculations.This leads to phase interference conditions that act like conserved quantum numbers and a conservation rule for phonon scattering that is hidden in conventional dynamics which significantly reduces the computational cost.We demonstrate this method for phonon transport in a variety of materials with inputs from first-principles calculations and attribute its efficiency to reduced scattering phase space and fewer summations in scattering matrix element calculations.
基金supported by the National Natural Science Foundation of China(52176196)the Natural Science Foundation of Tianjin(China)for Distinguished Young Scholars(18JCJQJC46700).
文摘Proton exchange membrane(PEM)fuel cell has been regarded as a promising approach to the decarbonization and diversification of energy sources.In recent years,durability and cost issues of PEM fuel cells are increasingly significant with the rapid increase of power density.However,the failure to maintain the cell consistency,as one major cause of the above issue,has attracted little attention.Therefore,this study intends to figure out the underlying cause of cell inconsistency and provide solutions to it from the perspective of multi-physics transport coupled with electrochemical reactions.The PEM fuel cells with electrodes under two compression modes are firstly discussed to fully explain the relationship of cell performance and consistency to electrode structure and multi-physics transport.The result indicates that one main cause of cell inconsistency is the intrinsic conflict between the separated transport and cooperated consumption of oxygen and electron throughout the active area.Then,a mixed-pathway electrode design is proposed to reduce the cell inconsistency by enhancing the mixed transport of oxygen and electron in the electrode.It is found that the mixing of pathways in electrodes at under-rib region is more effective than that at the under-channel region,and can achieve an up to 40%reduction of the cell inconsistency with little(3.3%)sacrificed performance.In addition,all the investigations are implemented based on a self-developed digitalization platform that reconstructs the complex physical–chemical system of PEM fuel cells.The fully observable physical information of the digitalized cells provides strong support to the related analysis.
基金This research is supported by:the Computational Materials Sciences Program funded by the U.S.Department of Energy,Office of Science,Basic Energy Sciences,under Award No.DE-SC0020129(project coordination,scale-up,polaron module,transport module,optics module,special displacement module)the National Science Foundation,Office of Advanced Cyberinfrastructure and Division of Materials Research under Grants Nos.2103991 and 2035518(superconductivity module,interoperability)+12 种基金the NSF Characteristic Science Applications for the Leadership Class Computing Facility program under Grant No.2139536(prepara-tion for LCCF)the Fond National de la Recherche Scientifique of Belgium(F.R.S.-FNRS)and the European Union’s Horizon 2020 research and innovation program under grant agreements No.881603-Graphene Core3(transport module)the NSF DMREF award 2119555(quasi-degenerate perturbation theory module)This research used resources of the National Energy Research Scientific Computing Center and the Argonne Leadership Computing Facility,which are DOE Office of Science User Facilities supported by the Office of Science of the U.S.Department of Energy,under Contracts No.DE-AC02-05CH11231 and DE-AC02-06CH11357,respectivelyThe authors acknowledge the Texas Advanced Computing Center(TACC)at The University of Texas at Austin for providing access to Frontera,Lonestar6,and Texascale Days,which have contributed to the research results reported within this paper(http://www.tacc.utexas.edu)the Extreme Science and Engineering Discovery Environment(XSEDE)218 which is supported by National Science Foundation grant number ACI-1548562in particular Expanse at the San Diego Supercomputer Center through allocation TG-DMR180071.S.Packnowl-edges computational resources provided by the PRACE award granting access to Discoverer in SofiaTech,Bulgaria(OptoSpin project id.2020225411)by the Consortium desÉquipements de Calcul Intensif(CÉCI),funded by the FRS-FNRS under Grant No.2.5020.11the Walloon Region,as well as computational resources awarded on the Belgian share of the EuroHPC LUMI supercomputer.K.B.acknowledges the support of the U.S.Department of Energy,Office of Science,Office of Advanced Scientific Computing Research,Department of Energy Computational Science Graduate Fellowship under Award Number DE-SC0020347The authors wish to thank Zhenbang Dai,Nikolaus Kandolf,Viet-Anh Ha,and Amanda Wang for their contributions to the EPW project that are not discussed in this manuscriptJohn Cazes and Hang Liu at TACC for their support with the Characteristic Science Applications project,Paolo Giannozzi for his support with Quantum ESPRESSOStefano Baroni for fruitful discussions.
文摘EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties.The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements,and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional materials.Here,we report on significant developments in the code since 2016,namely:a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation;a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory;an optics module for calculations of phonon-assisted indirect transitions;a module for the calculation of small and large polarons without supercells;and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement method.For each capability,we outline the methodology and implementation and provide example calculations.