The labels of VU1 and VU2 in Fig.1(b)of the paper[Chin.Phys.B 34046801(2025)]were not correctly placed.The correct figure is provided.This modification does not affect the result presented in the paper.
Kagome materials are known for hosting exotic quantum states,including quantum spin liquids,charge density waves,and unconventional superconductivity.The search for kagome monolayers is driven by their ability to exhi...Kagome materials are known for hosting exotic quantum states,including quantum spin liquids,charge density waves,and unconventional superconductivity.The search for kagome monolayers is driven by their ability to exhibit neat and well-defined kagome bands near the Fermi level,which are more easily realized in the absence of interlayer interactions.However,this absence also destabilizes the monolayer forms of many bulk kagome materials,posing significant challenges to their discovery.In this work,we propose a strategy to address this challenge by utilizing oxygen vacancies in transition metal oxides within a“1+3”design framework.Through high-throughput computational screening of 349 candidate materials,we identified 12 thermodynamically stable kagome monolayers with diverse electronic and magnetic properties.These materials were classified into three categories based on their lattice geometry,symmetry,band gaps,and magnetic configurations.Detailed analysis of three representative monolayers revealed kagome band features near their Fermi levels,with orbital contributions varying between oxygen 2p and transition metal d states.This study demonstrates the feasibility of the“1+3”strategy,offering a promising approach to uncovering low-dimensional kagome materials and advancing the exploration of their quantum phenomena.展开更多
Oxygen release from Ni-rich cathode is one of the major structural degradations resulting in rapid performance fading in lithium-ion batteries(LIBs).The energy gap between the transition metals(TM)-d band and the O-p ...Oxygen release from Ni-rich cathode is one of the major structural degradations resulting in rapid performance fading in lithium-ion batteries(LIBs).The energy gap between the transition metals(TM)-d band and the O-p band serves as an effective evaluation metric in characterizing the potential for oxygen release.Given that the primary oxidation factors of NCM811 materials vary at different states of charge(SOC),this study employs high-throughput density functional theory(DFT)calculations combined with machine learning(ML)to systematically investigate the regulation mechanism of heteroatoms on the energy gap between the TM-d band(TM=Ni,Co)and O-p band at various SOC levels.Highthroughput DFT calculations were used to study doping thermodynamic stability and complete the database.The results indicate that dopant atoms remain at their original sites even at 50%SOC.Correlation analysis reveals that at 0 SOC,the dopant reduces Ni-O bonding interactions by forming its own bonds with oxygen,thereby preventing lattice oxygen escape and weakening the oxygen binding of the system during Ni redox.At 50%SOC,the dopant and Co atoms synergistically strengthen their bonding interactions with oxygen,thereby maintaining structural stability and inhibiting lattice oxygen escape.Based on R^(2)and root-mean-square error(RMSE),the gradient boosting regression(GBR)algorithm is identified as optimal for predicting the energy gaps between the Ni-d band and O-p band,as well as between the Co-d band and O-p band.Feature importance analysis demonstrates that the magnetic moment(Dma)of the doped atom significantly contributes to the prediction of ΔNi-O and ΔCo-O.In this study,the energy gap regulation mechanisms of Ni-d/O-p and Co-d/O-p are systematically investigated using non-empirical first principle calculations combined with data-driven machine learning,aiming to provide insights into the electrochemical stability of NCM811 and related materials.展开更多
Understanding the differences in CO_(2)adsorption in cementitious material is critical in mitigating the carbon footprint of the construction industry.This study chose the most common β-C_(2)S phase in the industry a...Understanding the differences in CO_(2)adsorption in cementitious material is critical in mitigating the carbon footprint of the construction industry.This study chose the most common β-C_(2)S phase in the industry as the cementitious material,selecting the β-C_(2)S(111)and β-C_(2)S(100)surfaces for CO_(2)adsorption.First-principles calculations were employed to systematically compare the CO_(2)ad-sorption behaviors on both surfaces focusing on adsorption energy,adsorption configurations,and surface reconstruction.The comparis-on of CO_(2)and H2O adsorption behaviors on the β-C_(2)S(111)surface was also conducted to shed light on the influence of CO_(2)on cement hydration.The adsorption energies of CO_(2)on the β-C_(2)S(111)and β-C_(2)S(100)surfaces were determined as-0.647 and-0.423 eV,respect-ively,suggesting that CO_(2)adsorption is more energetically favorable on the β-C_(2)S(111)surface than on the β-C_(2)S(100)surface.The ad-sorption energy of H2O on the β-C_(2)S(111)surface was-1.588 eV,which is 0.941 eV more negative than that of CO_(2),implying that β-C_(2)S tends to become hydrated before reacting with CO_(2).Bader charges,charge density differences,and the partial density of states were ap-plied to characterize the electronic properties of CO_(2)and H2O molecules and those of the surface atoms.The initial Ca/O sites on the β-C_(2)S(111)surface exhibited higher chemical reactivity due to the greater change in the average number of valence electrons in the CO_(2)ad-sorption.Specifically,after CO_(2)adsorption,the average number of valence electrons for both the Ca and O atoms increased by 0.002 on the β-C_(2)S(111)surface,while both decreased by 0.001 on the β-C_(2)S(100)surface.In addition,due to the lower valence electron number of O atoms,the chemical reactivity of O atoms on the β-C_(2)S(111)surface after H2O adsorption was higher than the case of CO_(2)adsorption,which favors the occurrence of further reactions.Overall,this work assessed the adsorption capacity of the β-C_(2)S surface for CO_(2)mo-lecules,offering a strong theoretical foundation for the design of novel cementitious materials for CO_(2)capture and storage.展开更多
To identify coatings and analyze the anti-detection capabilities of camouflage patterns, material samples can be prepared using the super-pixel segmentation method. A spectral polarization imaging system is developed,...To identify coatings and analyze the anti-detection capabilities of camouflage patterns, material samples can be prepared using the super-pixel segmentation method. A spectral polarization imaging system is developed, based on the principle of bidirectional reflectance distribution function(BRDF), to obtain spectral reflection intensities of coatings at full spatial angles, and use polarization images to calculate the refractive index by the Fresnel equation. The index is then coupled into TorranceSparrow model to simulate the spectral scattering intensity to mutually verify the experimental results. The spectral scattering characteristics of standard camouflage patterns are then revealed and pinpoint the signature band and the angle of reflecting sensitivity.展开更多
Sodium-ion batteries have emerged as promising alternatives to lithium-ion batteries due to their abundant raw material reserves,low cost,enhanced safety,and environmental sustainability.Na_(2)Fe_(2)OS_(2),featuring a...Sodium-ion batteries have emerged as promising alternatives to lithium-ion batteries due to their abundant raw material reserves,low cost,enhanced safety,and environmental sustainability.Na_(2)Fe_(2)OS_(2),featuring a layered anti-perovskite structure,has attracted significant interest for its high capacity and facile synthesis.In this study,density functional theory calculations were performed to systematically investigate the phase stability,ionic conductivity,and voltage characteristics of Na_(2)Fe_(2)OS_(2)as a model system for anti-perovskite layered cathode materials.The compound exhibits excellent phase stability,and its equilibrium potential was calculated for the series Na_(x)Fe_(2)OCh_(2)(0<±<2)(where Ch represents chalcogenides).Naion transport analysis using the climbing image nudged elastic band method reveals a relatively low migration barrier(~0.47eV)along a dingonal pathway,indicating efficient Na^(+)mobility.To expand the materials design space,we systematically explored the effects of substituting Fe with various transition metals and replacing S with Se in NaaTM_(2)OCh_(2)structures.Among the variants studied,Na_(2)Mn_(2)OS_(2) demonstrates the most favorable combination of high voltage(~2.51V),robust phase stability,and superior energy density(~427 W-h/kg).This comprehensive comparison of transition metal substitutions provides vnluable insights for the rational design and experimental development of next-generation anti-perovskite layered cathode materials for sodium-ion batteries.展开更多
Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheet...Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional theory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS_(2)and optimized intermediate binding energy,the SFe-DMNs could deliver outstanding activity for both HER and OER.When assembled into a two-electrode electrolytic cell,the SFe-DMNs could achieve the current density of 50 mA cm^(-2)at a low cell voltage of 1.55 V under neutral condition.These results not only confirmed the effectiveness of high-throughput screening,but also revealed the excellent activity and thus the potential applications in fuel cells of SFe-DMNs.展开更多
The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approach...The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approaches are used to explore effective methods to predict dielectric constants of a series of 12 energetic materials(EMs)for which experimental data needed to experimentally determine the dielectric constant(refractive indices)are available.These include military grades energetic materials,nitro and peroxide compounds,and the widely used nitroglycerin.Ab-initio and DFT calculations are conducted.In order to calculate dielectric constant values of materials,potential DFT functional combined with basis sets are considered for testing.Accuracy of the calculations are compared to experimental data listed in the scientific literature,and time required for calculations are both evaluated and discussed.The best functional/basis set combinations among those tested are CAM-B3LYP and AUG-ccpVDZm,which provide great results,with accuracy deviations below 5%when calculated results are compared to experimental data.展开更多
A first-principles method is applied to comparatively study the stability of lithium metal oxides with layered or spinel structures to predict the most energetically favorable structure for different compositions. The...A first-principles method is applied to comparatively study the stability of lithium metal oxides with layered or spinel structures to predict the most energetically favorable structure for different compositions. The binding and reaction energies of the real or virtual layered LiM02 and spinel LiM204 （M = Sc42u, Y-Ag, Mg-Sr, and Al-In） are calculated. The effect of element M on the structural stability, espe- cially in the case of multiple-cation compounds, is discussed herein. The calculation results indicate that the phase stability depends on both the binding and reaction energies. The oxidation state of element M also plays a role in determining the dominant structure, i.e., layered or spinel phase. Moreover, calculation-based theoretical predictions of the phase stability of the doped materials agree with the previously re- ported experimental data.展开更多
In-situ refractory metal intermetallic composites(RMICs) based either on (Nb, Si) or (Mo, Si, B) are candidate materials for ultra-high temperature applications (>1400 ℃). To provide a balance of mechanical and en...In-situ refractory metal intermetallic composites(RMICs) based either on (Nb, Si) or (Mo, Si, B) are candidate materials for ultra-high temperature applications (>1400 ℃). To provide a balance of mechanical and environmental properties, Nb-Si composites are typically alloyed with Ti and Cr, and Mo-Si-B composites are alloyed with Ti. Phase diagrams of Nb-Cr-Ti-Si and Mo-Si-B-Ti, as prerequisite knowledge for advanced materials design and processing development, are critically needed. The phase diagrams in the metal-rich regions of multicomponent Nb-Cr-Ti-Si and Mo-Si-B-Ti were rapidly established using the Calphad (Calculation of phase diagram) approach coupled with key experiments. The calculated isotherms, isopleths, and solidification paths were validated by experimental work. The important heterogeneous multiphase equilibria in both quaternary systems identified will offer engineers the opportunity to develop materials with a balance of properties for high-temperature applications.展开更多
Piezo crystals including quartz, quartz-like crystals, known and novel crystals of langasite-type structure were treated with density-functional perturb theory (DFPT) using plane-wave pseudopotentials method, within t...Piezo crystals including quartz, quartz-like crystals, known and novel crystals of langasite-type structure were treated with density-functional perturb theory (DFPT) using plane-wave pseudopotentials method, within the local density approximation (LDA) to the exchange-correlation functional. Compared with experimental results, the ab initio calculation results have quantitative or semi-quantitative accuracy. It is shown that first principle calculation opens a door to the search and design of new piezoelectric material. Further application of first principle calculation to forecast the whole piezoelectric properties was also discussed.展开更多
The family of ABX half-Heusler materials, also called filled-tetrahedral structures, is a special class of ternary compounds hosting a variety of material functionalities including thermoelectricity, topological insul...The family of ABX half-Heusler materials, also called filled-tetrahedral structures, is a special class of ternary compounds hosting a variety of material functionalities including thermoelectricity, topological insulation, magnetism, transparent conductivity and superconductivity. This class of compounds can be derived from two substitution approaches, i.e.,from Heusler materials by removing a portion of atoms forming ordered vacancies thus becoming half-Heusler, or from tetrahedral zinc blende compounds by adding atoms on the interstitial sites thus become filled-tetrahedral structures. In this paper, we briefly review the substitution approaches for material design along with their application in the design of half-Heusler compounds; then we will review the high-throughput search of new half-Heusler filled-tetrahedral structures and the study of their physical properties and functionalities.展开更多
By applying the first principles calculations combined with density functional theory (DFT), this study explored the optical properties, electronic structure, and structure stability of triangular borophene decorated ...By applying the first principles calculations combined with density functional theory (DFT), this study explored the optical properties, electronic structure, and structure stability of triangular borophene decorated chemically, B3X (X=F, Cl) in a systematical manner. As revealed from the results of formation energy, phonon dispersion, and molecular dynamics simulation study, all the borophene decorated chemically were superior and able to be fabricated. In the present study, triangular borophene was reported to be converted into Dirac-like materials when functionalized by F and Cl exhibiting narrow direct band gaps as 0.19 eV and 0.17 eV, separately. Significant light absorption was assessed in the visible light and ultraviolet region. According the mentioned findings, these two-dimensional (2D) materials show large and wide promising applications for future nanoelectronics and optoelectronics.展开更多
Finding energetic materials with tailored properties is always a significant challenge due to low research efficiency in trial and error.Herein,a methodology combining domain knowledge,a machine learning algorithm,and...Finding energetic materials with tailored properties is always a significant challenge due to low research efficiency in trial and error.Herein,a methodology combining domain knowledge,a machine learning algorithm,and experiments is presented for accelerating the discovery of novel energetic materials.A high-throughput virtual screening(HTVS)system integrating on-demand molecular generation and machine learning models covering the prediction of molecular properties and crystal packing mode scoring is established.With the proposed HTVS system,candidate molecules with promising properties and a desirable crystal packing mode are rapidly targeted from the generated molecular space containing 25112 molecules.Furthermore,a study of the crystal structure and properties shows that the good comprehensive performances of the target molecule are in agreement with the predicted results,thus verifying the effectiveness of the proposed methodology.This work demonstrates a new research paradigm for discovering novel energetic materials and can be extended to other organic materials without manifest obstacles.展开更多
MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, Mat...MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, MatCloud delivers two-fold functionalities： a computational materials platform where users can do on-line job setup, job submission and monitoring only via Web browser, and a materials properties simulation database. It is developed under Chinese Materials Genome Initiative and is a China own proprietary high-throughput computational materials infrastructure. MatCloud has been on line for about one year, receiving considerable registered users, feedbacks, and encouragements. Many users provided valuable input and requirements to MatCloud. In this paper, we describe the present MatCloud, future visions, and major challenges. Based on what we have achieved, we will endeavour to further develop MatCloud in an open and collaborative manner and make MatCloud a world known China-developed novel software in the pressing area of high-throughput materials calculations and materials properties simulation database within Material Genome Initiative.展开更多
We present the High-Throughput Computing and Statistical Analysis(HCSA)scheme,which efficiently and accurately predicts the stacking fault energies(SFEs)of multi-principal element alloys(MPEAs).Our approach estimates ...We present the High-Throughput Computing and Statistical Analysis(HCSA)scheme,which efficiently and accurately predicts the stacking fault energies(SFEs)of multi-principal element alloys(MPEAs).Our approach estimates the SFE of a single complex supercell by averaging numerous SFEs from small supercells,resulting in superior accuracy compared to traditional density functional theory(DFT)calculations.To validate our scheme,we applied it to NiFe and Ni_(10)Co_(60)Cr_(25)W_(5)alloys,achieving an SFE error of only 11%,in contrast to the 45%error obtained from traditional DFT calculations for NiFe.We observed a strong correlation between the average SFEs of samples with the same valence electron concentration as that of the experimental data.Our scheme provides an efficient and reliable tool for predicting SFEs in MPEAs and holds the potential to significantly accelerate materials design and discovery processes.展开更多
Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particu...Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particular,one-dimensional(1D)atomic wires(AWs)exfoliating from 1D van der Waals(vdW)bulks are more promising in next generation nanometer(nm)even sub-nm device applications owing to their width of few-atoms scale and free dandling bonds states.Although several 1D AWs have been experimentally prepared,few 1D AW candidates could be practically applied in devices owing to lack of enough suitable 1D AWs.Herein,367 kinds of 1D AWs have been screened and the corresponding computational database including structures,electronic structures,magnetic states,and stabilities of these 1D AWs has been organized and established.Among these systems,unary and binary 1D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated.More significantly,rich quantum states emerge,such as 1D semiconductors,1D metals,1D semimetals,and 1D magnetism.This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1D materials.The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.展开更多
Unconventional antiferromagnetism dubbed as altermagnetism was first discovered in rutile structured magnets,which is featured by spin splitting even without the spin–orbital coupling effect.This interesting phenomen...Unconventional antiferromagnetism dubbed as altermagnetism was first discovered in rutile structured magnets,which is featured by spin splitting even without the spin–orbital coupling effect.This interesting phenomenon has been discovered in more altermagnetic materials.In this work,we explore two-dimensional altermagnetic materials by studying two series of two-dimensional magnets,including MF4 with M covering all 3d and 4d transition metal elements,as well as TS2 with T=V,Cr,Mn,Fe.Through the magnetic symmetry operation of RuF4 and MnS2,it is verified that breaking the time inversion is a necessary condition for spin splitting.Based on symmetry analysis and first-principles calculations,we find that the electronic bands and magnon dispersion experience alternating spin splitting along the same path.This work paves the way for exploring altermagnetism in two-dimensional materials.展开更多
The rapid evolution of high-throughput theoretical design schemes to discover new lithium battery materials is re- viewed, including fiigh-capacity cathodes, low-strain cathodes, anodes, solid state eleclrolytes, and ...The rapid evolution of high-throughput theoretical design schemes to discover new lithium battery materials is re- viewed, including fiigh-capacity cathodes, low-strain cathodes, anodes, solid state eleclrolytes, and electrolyte additives. With tfie development of efficient theoretical methods and inexpensive computers, high-throughput theoretical calculations have played an increasingly important role in the discovery of new malerials. With the help of automatic simnlation flow, many types of materials can be screened, optimized and designed from a structural database according to specific search criteria. In advanced cell technology, new materials for next generation lithium batteries are of great significance to achieve perlbmmnce, and some representative criteria are： higher energy density, better safety, and faster charge/discharge speed.展开更多
This paper reviews the rapid progress in the field of high-throughput modeling based on the Materials Genome Initiative, and its application in the discovery and design of lithium battery materials. It offers examples...This paper reviews the rapid progress in the field of high-throughput modeling based on the Materials Genome Initiative, and its application in the discovery and design of lithium battery materials. It offers examples of screening, optimization and design of electrodes, electrolytes, coatings, additives, etc. and the possibility of introducing the machine learning method into material design. The application of the material genome method in the development of lithium battery materials provides the possibility to speed up the upgrading of new candidates in the discovery of lots of functional materials.展开更多
文摘The labels of VU1 and VU2 in Fig.1(b)of the paper[Chin.Phys.B 34046801(2025)]were not correctly placed.The correct figure is provided.This modification does not affect the result presented in the paper.
基金financial support from the National Key Research&Development Program of China(Grant No.2023YFA1406500)the National Natural Science Foundation of China(Grant Nos.12104504,52461160327 and 92477205)the Fundamental Research Funds for the Central Universities,and the Research Funds of Renmin University of China[Grant Nos.22XNKJ30(W.J.)and 24XNKJ17(C.W.)]。
文摘Kagome materials are known for hosting exotic quantum states,including quantum spin liquids,charge density waves,and unconventional superconductivity.The search for kagome monolayers is driven by their ability to exhibit neat and well-defined kagome bands near the Fermi level,which are more easily realized in the absence of interlayer interactions.However,this absence also destabilizes the monolayer forms of many bulk kagome materials,posing significant challenges to their discovery.In this work,we propose a strategy to address this challenge by utilizing oxygen vacancies in transition metal oxides within a“1+3”design framework.Through high-throughput computational screening of 349 candidate materials,we identified 12 thermodynamically stable kagome monolayers with diverse electronic and magnetic properties.These materials were classified into three categories based on their lattice geometry,symmetry,band gaps,and magnetic configurations.Detailed analysis of three representative monolayers revealed kagome band features near their Fermi levels,with orbital contributions varying between oxygen 2p and transition metal d states.This study demonstrates the feasibility of the“1+3”strategy,offering a promising approach to uncovering low-dimensional kagome materials and advancing the exploration of their quantum phenomena.
基金supported by the National Natural Science Foundation of China(Grant no.52463025,and 52062035)the Major Discipline Academic and Technical Leaders Training Program of Jiangxi Province(Grant no.20213BCJ22056)+2 种基金the Key R&D Program of Jiangxi Province(Grant no.20223BBE51028)the Jiangxi Province Key Laboratory of Lithium-ion Battery Materials and Application(2024SSY05202)the Jiangxi Province Graduate Innovation Special Fund Project(YC2023-B004)。
文摘Oxygen release from Ni-rich cathode is one of the major structural degradations resulting in rapid performance fading in lithium-ion batteries(LIBs).The energy gap between the transition metals(TM)-d band and the O-p band serves as an effective evaluation metric in characterizing the potential for oxygen release.Given that the primary oxidation factors of NCM811 materials vary at different states of charge(SOC),this study employs high-throughput density functional theory(DFT)calculations combined with machine learning(ML)to systematically investigate the regulation mechanism of heteroatoms on the energy gap between the TM-d band(TM=Ni,Co)and O-p band at various SOC levels.Highthroughput DFT calculations were used to study doping thermodynamic stability and complete the database.The results indicate that dopant atoms remain at their original sites even at 50%SOC.Correlation analysis reveals that at 0 SOC,the dopant reduces Ni-O bonding interactions by forming its own bonds with oxygen,thereby preventing lattice oxygen escape and weakening the oxygen binding of the system during Ni redox.At 50%SOC,the dopant and Co atoms synergistically strengthen their bonding interactions with oxygen,thereby maintaining structural stability and inhibiting lattice oxygen escape.Based on R^(2)and root-mean-square error(RMSE),the gradient boosting regression(GBR)algorithm is identified as optimal for predicting the energy gaps between the Ni-d band and O-p band,as well as between the Co-d band and O-p band.Feature importance analysis demonstrates that the magnetic moment(Dma)of the doped atom significantly contributes to the prediction of ΔNi-O and ΔCo-O.In this study,the energy gap regulation mechanisms of Ni-d/O-p and Co-d/O-p are systematically investigated using non-empirical first principle calculations combined with data-driven machine learning,aiming to provide insights into the electrochemical stability of NCM811 and related materials.
基金financially supported by the Natural Sci-ence Foundation of Hunan Province,China(No.2024JJ2074)National Natural Science Foundation of China(No.22376221)+2 种基金Young Elite Scientists Sponsorship Pro-gram by the China Association for Science and Technology(CAST)(No.2023QNRC001)partly supported by the High Performance Computing Center of Central South University,Chinasupported by resources provided by the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia.
文摘Understanding the differences in CO_(2)adsorption in cementitious material is critical in mitigating the carbon footprint of the construction industry.This study chose the most common β-C_(2)S phase in the industry as the cementitious material,selecting the β-C_(2)S(111)and β-C_(2)S(100)surfaces for CO_(2)adsorption.First-principles calculations were employed to systematically compare the CO_(2)ad-sorption behaviors on both surfaces focusing on adsorption energy,adsorption configurations,and surface reconstruction.The comparis-on of CO_(2)and H2O adsorption behaviors on the β-C_(2)S(111)surface was also conducted to shed light on the influence of CO_(2)on cement hydration.The adsorption energies of CO_(2)on the β-C_(2)S(111)and β-C_(2)S(100)surfaces were determined as-0.647 and-0.423 eV,respect-ively,suggesting that CO_(2)adsorption is more energetically favorable on the β-C_(2)S(111)surface than on the β-C_(2)S(100)surface.The ad-sorption energy of H2O on the β-C_(2)S(111)surface was-1.588 eV,which is 0.941 eV more negative than that of CO_(2),implying that β-C_(2)S tends to become hydrated before reacting with CO_(2).Bader charges,charge density differences,and the partial density of states were ap-plied to characterize the electronic properties of CO_(2)and H2O molecules and those of the surface atoms.The initial Ca/O sites on the β-C_(2)S(111)surface exhibited higher chemical reactivity due to the greater change in the average number of valence electrons in the CO_(2)ad-sorption.Specifically,after CO_(2)adsorption,the average number of valence electrons for both the Ca and O atoms increased by 0.002 on the β-C_(2)S(111)surface,while both decreased by 0.001 on the β-C_(2)S(100)surface.In addition,due to the lower valence electron number of O atoms,the chemical reactivity of O atoms on the β-C_(2)S(111)surface after H2O adsorption was higher than the case of CO_(2)adsorption,which favors the occurrence of further reactions.Overall,this work assessed the adsorption capacity of the β-C_(2)S surface for CO_(2)mo-lecules,offering a strong theoretical foundation for the design of novel cementitious materials for CO_(2)capture and storage.
基金supported by the Jilin Province Science and Technology Development Plan Item (No.20240402068GH)。
文摘To identify coatings and analyze the anti-detection capabilities of camouflage patterns, material samples can be prepared using the super-pixel segmentation method. A spectral polarization imaging system is developed, based on the principle of bidirectional reflectance distribution function(BRDF), to obtain spectral reflection intensities of coatings at full spatial angles, and use polarization images to calculate the refractive index by the Fresnel equation. The index is then coupled into TorranceSparrow model to simulate the spectral scattering intensity to mutually verify the experimental results. The spectral scattering characteristics of standard camouflage patterns are then revealed and pinpoint the signature band and the angle of reflecting sensitivity.
基金supported by the National Natural Science Foundation of China(Grant Nos.12404264 and 22209067)Shenzhen Basic Research Program(Natural Science Foundation)Key Project of Basic Research(Grant No.JCYJ20241202123916023)Shenzhen Science and Technology Program(Grant No.KQTD20200820113047086)。
文摘Sodium-ion batteries have emerged as promising alternatives to lithium-ion batteries due to their abundant raw material reserves,low cost,enhanced safety,and environmental sustainability.Na_(2)Fe_(2)OS_(2),featuring a layered anti-perovskite structure,has attracted significant interest for its high capacity and facile synthesis.In this study,density functional theory calculations were performed to systematically investigate the phase stability,ionic conductivity,and voltage characteristics of Na_(2)Fe_(2)OS_(2)as a model system for anti-perovskite layered cathode materials.The compound exhibits excellent phase stability,and its equilibrium potential was calculated for the series Na_(x)Fe_(2)OCh_(2)(0<±<2)(where Ch represents chalcogenides).Naion transport analysis using the climbing image nudged elastic band method reveals a relatively low migration barrier(~0.47eV)along a dingonal pathway,indicating efficient Na^(+)mobility.To expand the materials design space,we systematically explored the effects of substituting Fe with various transition metals and replacing S with Se in NaaTM_(2)OCh_(2)structures.Among the variants studied,Na_(2)Mn_(2)OS_(2) demonstrates the most favorable combination of high voltage(~2.51V),robust phase stability,and superior energy density(~427 W-h/kg).This comprehensive comparison of transition metal substitutions provides vnluable insights for the rational design and experimental development of next-generation anti-perovskite layered cathode materials for sodium-ion batteries.
基金supported by the Research Funds of Institute of Zhejiang University-Quzhou(IZQ2023RCZX032)the Natural Science Foundation of Guangdong Province(2022A1515010185)+1 种基金the Fundamental Research Funds for the Central Universities(FRF-TP-20-005A3)partially supported by the Special Funds for Postdoctoral Research at Tsinghua University(100415017)。
文摘Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional theory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS_(2)and optimized intermediate binding energy,the SFe-DMNs could deliver outstanding activity for both HER and OER.When assembled into a two-electrode electrolytic cell,the SFe-DMNs could achieve the current density of 50 mA cm^(-2)at a low cell voltage of 1.55 V under neutral condition.These results not only confirmed the effectiveness of high-throughput screening,but also revealed the excellent activity and thus the potential applications in fuel cells of SFe-DMNs.
文摘The dielectric constant(DC)is one of the key properties for detection of threat materials such as Improvised Explosive Devices(IEDs).In the present paper,the density functional theory(DFT)as well as ab-initio approaches are used to explore effective methods to predict dielectric constants of a series of 12 energetic materials(EMs)for which experimental data needed to experimentally determine the dielectric constant(refractive indices)are available.These include military grades energetic materials,nitro and peroxide compounds,and the widely used nitroglycerin.Ab-initio and DFT calculations are conducted.In order to calculate dielectric constant values of materials,potential DFT functional combined with basis sets are considered for testing.Accuracy of the calculations are compared to experimental data listed in the scientific literature,and time required for calculations are both evaluated and discussed.The best functional/basis set combinations among those tested are CAM-B3LYP and AUG-ccpVDZm,which provide great results,with accuracy deviations below 5%when calculated results are compared to experimental data.
基金financially supported by the National High Technology Research Development Program of China (No. 2013AA050901)
文摘A first-principles method is applied to comparatively study the stability of lithium metal oxides with layered or spinel structures to predict the most energetically favorable structure for different compositions. The binding and reaction energies of the real or virtual layered LiM02 and spinel LiM204 （M = Sc42u, Y-Ag, Mg-Sr, and Al-In） are calculated. The effect of element M on the structural stability, espe- cially in the case of multiple-cation compounds, is discussed herein. The calculation results indicate that the phase stability depends on both the binding and reaction energies. The oxidation state of element M also plays a role in determining the dominant structure, i.e., layered or spinel phase. Moreover, calculation-based theoretical predictions of the phase stability of the doped materials agree with the previously re- ported experimental data.
文摘In-situ refractory metal intermetallic composites(RMICs) based either on (Nb, Si) or (Mo, Si, B) are candidate materials for ultra-high temperature applications (>1400 ℃). To provide a balance of mechanical and environmental properties, Nb-Si composites are typically alloyed with Ti and Cr, and Mo-Si-B composites are alloyed with Ti. Phase diagrams of Nb-Cr-Ti-Si and Mo-Si-B-Ti, as prerequisite knowledge for advanced materials design and processing development, are critically needed. The phase diagrams in the metal-rich regions of multicomponent Nb-Cr-Ti-Si and Mo-Si-B-Ti were rapidly established using the Calphad (Calculation of phase diagram) approach coupled with key experiments. The calculated isotherms, isopleths, and solidification paths were validated by experimental work. The important heterogeneous multiphase equilibria in both quaternary systems identified will offer engineers the opportunity to develop materials with a balance of properties for high-temperature applications.
基金Project supported by the National Natural Science Foundation of China (50242007) and Shanghai Supercomputing Center through Supplying Computational Time
文摘Piezo crystals including quartz, quartz-like crystals, known and novel crystals of langasite-type structure were treated with density-functional perturb theory (DFPT) using plane-wave pseudopotentials method, within the local density approximation (LDA) to the exchange-correlation functional. Compared with experimental results, the ab initio calculation results have quantitative or semi-quantitative accuracy. It is shown that first principle calculation opens a door to the search and design of new piezoelectric material. Further application of first principle calculation to forecast the whole piezoelectric properties was also discussed.
基金Project supported by the National Natural Science Foundation of China(Grant No.11774239)the National Key Research and Development Program of China(Grant No.2016YFB0700700)+3 种基金the Fund from Shenzhen Science and Technology Innovation Commission(Grant Nos.JCYJ20170412110137562,JCYJ20170818093035338,and ZDSYS201707271554071)the Natural Science Foundation of Shenzhen University(Grant No.827-000242)the High-End Researcher Startup Funds of Shenzhen University(Grant No.848-0000040251)the Supporting Funds from Guangdong Province for 1000 Talents Plan(Grant No.85639-000005)
文摘The family of ABX half-Heusler materials, also called filled-tetrahedral structures, is a special class of ternary compounds hosting a variety of material functionalities including thermoelectricity, topological insulation, magnetism, transparent conductivity and superconductivity. This class of compounds can be derived from two substitution approaches, i.e.,from Heusler materials by removing a portion of atoms forming ordered vacancies thus becoming half-Heusler, or from tetrahedral zinc blende compounds by adding atoms on the interstitial sites thus become filled-tetrahedral structures. In this paper, we briefly review the substitution approaches for material design along with their application in the design of half-Heusler compounds; then we will review the high-throughput search of new half-Heusler filled-tetrahedral structures and the study of their physical properties and functionalities.
基金Project supported by the National Natural Science Foundation of China(Grant No.11947006)the Cultivating Project for Young Scholar at Hubei University of Medicine,China(Grant No.2018QDJZR22).
文摘By applying the first principles calculations combined with density functional theory (DFT), this study explored the optical properties, electronic structure, and structure stability of triangular borophene decorated chemically, B3X (X=F, Cl) in a systematical manner. As revealed from the results of formation energy, phonon dispersion, and molecular dynamics simulation study, all the borophene decorated chemically were superior and able to be fabricated. In the present study, triangular borophene was reported to be converted into Dirac-like materials when functionalized by F and Cl exhibiting narrow direct band gaps as 0.19 eV and 0.17 eV, separately. Significant light absorption was assessed in the visible light and ultraviolet region. According the mentioned findings, these two-dimensional (2D) materials show large and wide promising applications for future nanoelectronics and optoelectronics.
基金the Science Challenge Project(TZ2018004)the National Natural Science Foundation of China(21875228 and 21702195)for financial support。
文摘Finding energetic materials with tailored properties is always a significant challenge due to low research efficiency in trial and error.Herein,a methodology combining domain knowledge,a machine learning algorithm,and experiments is presented for accelerating the discovery of novel energetic materials.A high-throughput virtual screening(HTVS)system integrating on-demand molecular generation and machine learning models covering the prediction of molecular properties and crystal packing mode scoring is established.With the proposed HTVS system,candidate molecules with promising properties and a desirable crystal packing mode are rapidly targeted from the generated molecular space containing 25112 molecules.Furthermore,a study of the crystal structure and properties shows that the good comprehensive performances of the target molecule are in agreement with the predicted results,thus verifying the effectiveness of the proposed methodology.This work demonstrates a new research paradigm for discovering novel energetic materials and can be extended to other organic materials without manifest obstacles.
基金Project supported by the National Key Research and Development Program of China(Grant Nos.2017YFB0701702 and 2016YFB0700501)the National Natural Science Foundation of China(Grant Nos.61472394 and 11534012)Science and Technology Department of Sichuan Province,China(Grant No.2017JZ0001)
文摘MatCloud provides a high-throughput computational materials infrastructure for the integrated management of materials simulation, data, and computing resources. In comparison to AFLOW, Material Project, and NoMad, MatCloud delivers two-fold functionalities： a computational materials platform where users can do on-line job setup, job submission and monitoring only via Web browser, and a materials properties simulation database. It is developed under Chinese Materials Genome Initiative and is a China own proprietary high-throughput computational materials infrastructure. MatCloud has been on line for about one year, receiving considerable registered users, feedbacks, and encouragements. Many users provided valuable input and requirements to MatCloud. In this paper, we describe the present MatCloud, future visions, and major challenges. Based on what we have achieved, we will endeavour to further develop MatCloud in an open and collaborative manner and make MatCloud a world known China-developed novel software in the pressing area of high-throughput materials calculations and materials properties simulation database within Material Genome Initiative.
基金financially supported by the National Natural Science Foundation of China(Nos.22173047 and 51931003)the Natural Science Foundation of Jiangsu Province(No.BK20211198)+1 种基金the Sino-German Mobility Program of the Sino-German Center for Research Promotion(Grant M-0147)the Fundamental Research Funds for the Central Universities(Nos.30920041116,30919011254,and 30919011405).
文摘We present the High-Throughput Computing and Statistical Analysis(HCSA)scheme,which efficiently and accurately predicts the stacking fault energies(SFEs)of multi-principal element alloys(MPEAs).Our approach estimates the SFE of a single complex supercell by averaging numerous SFEs from small supercells,resulting in superior accuracy compared to traditional density functional theory(DFT)calculations.To validate our scheme,we applied it to NiFe and Ni_(10)Co_(60)Cr_(25)W_(5)alloys,achieving an SFE error of only 11%,in contrast to the 45%error obtained from traditional DFT calculations for NiFe.We observed a strong correlation between the average SFEs of samples with the same valence electron concentration as that of the experimental data.Our scheme provides an efficient and reliable tool for predicting SFEs in MPEAs and holds the potential to significantly accelerate materials design and discovery processes.
基金the National Key Research and Development Program of China(Grant No.2017YFE0129000)the National Natural Science Foundation of China(Grant Nos.51871121,11874223,and 11404172).
文摘Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,optoelectronic,and energy storage devices because of their uniquely physical and chemical properties.In particular,one-dimensional(1D)atomic wires(AWs)exfoliating from 1D van der Waals(vdW)bulks are more promising in next generation nanometer(nm)even sub-nm device applications owing to their width of few-atoms scale and free dandling bonds states.Although several 1D AWs have been experimentally prepared,few 1D AW candidates could be practically applied in devices owing to lack of enough suitable 1D AWs.Herein,367 kinds of 1D AWs have been screened and the corresponding computational database including structures,electronic structures,magnetic states,and stabilities of these 1D AWs has been organized and established.Among these systems,unary and binary 1D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated.More significantly,rich quantum states emerge,such as 1D semiconductors,1D metals,1D semimetals,and 1D magnetism.This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1D materials.The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.
基金the National Natural Science Foundation of China(Grant No.12004439)Hunan Province Postgraduate Research and Innovation Project(Grant No.CX20230229)the computational resources from the High Performance Computing Center of Central South University.
文摘Unconventional antiferromagnetism dubbed as altermagnetism was first discovered in rutile structured magnets,which is featured by spin splitting even without the spin–orbital coupling effect.This interesting phenomenon has been discovered in more altermagnetic materials.In this work,we explore two-dimensional altermagnetic materials by studying two series of two-dimensional magnets,including MF4 with M covering all 3d and 4d transition metal elements,as well as TS2 with T=V,Cr,Mn,Fe.Through the magnetic symmetry operation of RuF4 and MnS2,it is verified that breaking the time inversion is a necessary condition for spin splitting.Based on symmetry analysis and first-principles calculations,we find that the electronic bands and magnon dispersion experience alternating spin splitting along the same path.This work paves the way for exploring altermagnetism in two-dimensional materials.
基金supported by the National Natural Science Foundation of China(Grant Nos.11234013 and 51172274)the National High Technology Research and Development Program of China(Grant No.2015AA034201)
文摘The rapid evolution of high-throughput theoretical design schemes to discover new lithium battery materials is re- viewed, including fiigh-capacity cathodes, low-strain cathodes, anodes, solid state eleclrolytes, and electrolyte additives. With tfie development of efficient theoretical methods and inexpensive computers, high-throughput theoretical calculations have played an increasingly important role in the discovery of new malerials. With the help of automatic simnlation flow, many types of materials can be screened, optimized and designed from a structural database according to specific search criteria. In advanced cell technology, new materials for next generation lithium batteries are of great significance to achieve perlbmmnce, and some representative criteria are： higher energy density, better safety, and faster charge/discharge speed.
基金Project supported by the National Natural Science Foundation of China(Grant No.51772321)the Beijing Science and Technology Project(Grant No.D171100005517001)+1 种基金the National Key Research and Development Plan(Grant No.2017YFB0701602)the Youth Innovation Promotion Association(Grant No.2016005)
文摘This paper reviews the rapid progress in the field of high-throughput modeling based on the Materials Genome Initiative, and its application in the discovery and design of lithium battery materials. It offers examples of screening, optimization and design of electrodes, electrolytes, coatings, additives, etc. and the possibility of introducing the machine learning method into material design. The application of the material genome method in the development of lithium battery materials provides the possibility to speed up the upgrading of new candidates in the discovery of lots of functional materials.
