The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice p...The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice parameters remained the same, that is tetragonal crystal structure for 0% and 100% doping concentration. The electronic band gap of Cu2Zn1−xBaxSn1−ySiyS4 compounds has been gradually increased for continuous increment of doping concentration where the highest electronic band gap is 1.117 eV for Cu2BaSiS4 structure. Moreover, the band gap changes from direct to indirect band gap with the increase of doping concentration in the parent compound. The absorption coefficient has been found to be high (> 104 cm−1) in UV-region for all the doping concentration which makes the studied compound as a potential candidate of absorber layer in the UV detector. The theoretical study of the effect of double doping in the CZTS compound is very interesting for improving the quality of it and it would be a reference for the theoretical and experimental researchers.展开更多
In traditional finite-temperature Kohn–Sham density functional theory(KSDFT),the partial occupation of a large number of high-energy KS eigenstates restricts the use of first-principles molecular dynamics methods at ...In traditional finite-temperature Kohn–Sham density functional theory(KSDFT),the partial occupation of a large number of high-energy KS eigenstates restricts the use of first-principles molecular dynamics methods at extremely high temperatures.However,stochastic density functional theory(SDFT)can overcome this limitation.Recently,SDFT and the related mixed stochastic–deterministic density functional theory,based on a plane-wave basis set,have been implemented in the first-principles electronic structure software ABACUS[Q.Liu and M.Chen,Phys.Rev.B 106,125132(2022)].In this study,we combine SDFT with the Born–Oppenheimer molecular dynamics method to investigate systems with temperatures ranging from a few tens of eV to 1000 eV.Importantly,we train machine-learning-based interatomic models using the SDFT data and employ these deep potential models to simulate large-scale systems with long trajectories.Subsequently,we compute and analyze the structural properties,dynamic properties,and transport coefficients of warm dense matter.展开更多
The corrosion rates of additive-manufactured Mg alloys are higher than their as-cast counterparts,possibly due to increased kinetics for the hydrogen evolution reaction on secondary phases,which may include oxide incl...The corrosion rates of additive-manufactured Mg alloys are higher than their as-cast counterparts,possibly due to increased kinetics for the hydrogen evolution reaction on secondary phases,which may include oxide inclusions.Scanning Kelvin Probe Force Microscopy demonstrated that MgO inclusions could act as cathodes for Mg corrosion,but their low conductivity likely precludes this.However,the density of state calculations through density functional theory using hybrid HSE06 functional revealed overlapping electronic states at the Mg/MgO interface,which facilitates electron transfers and participates in redox reactions.Subsequent determination of the hydrogen absorption energy at the Mg/MgO interface reveals it to be an excellent catalytic site,with HER being found to be a factor of 23x more efficient at the interface than on metallic Mg.The results not only support the plausibility of the Mg/MgO interface being an effective cathode to the adjacent anodic Mg matrix during corrosion but also contribute to the understanding of the enhanced cathodic activities observed during the anodic dissolution of magnesium.展开更多
Investigating natural-inspired applications is a perennially appealing subject for scientists. The current increase in the speed of natural-origin structure growth may be linked to their superior mechanical properties...Investigating natural-inspired applications is a perennially appealing subject for scientists. The current increase in the speed of natural-origin structure growth may be linked to their superior mechanical properties and environmental resilience. Biological composite structures with helicoidal schemes and designs have remarkable capacities to absorb impact energy and withstand damage. However, there is a dearth of extensive study on the influence of fiber redirection and reorientation inside the matrix of a helicoid structure on its mechanical performance and reactivity. The present study aimed to explore the static and transient responses of a bio-inspired helicoid laminated composite(B-iHLC) shell under the influence of an explosive load using an isomorphic method. The structural integrity of the shell is maintained by a viscoelastic basis known as the Pasternak foundation, which encompasses two coefficients of stiffness and one coefficient of damping. The equilibrium equations governing shell dynamics are obtained by using Hamilton's principle and including the modified first-order shear theory,therefore obviating the need to employ a shear correction factor. The paper's model and approach are validated by doing numerical comparisons with respected publications. The findings of this study may be used in the construction of military and civilian infrastructure in situations when the structure is subjected to severe stresses that might potentially result in catastrophic collapse. The findings of this paper serve as the foundation for several other issues, including geometric optimization and the dynamic response of similar mechanical structures.展开更多
Malicious attacks against data are unavoidable in the interconnected,open and shared Energy Internet(EI),Intrusion tolerant techniques are critical to the data security of EI.Existing intrusion tolerant techniques suf...Malicious attacks against data are unavoidable in the interconnected,open and shared Energy Internet(EI),Intrusion tolerant techniques are critical to the data security of EI.Existing intrusion tolerant techniques suffered from problems such as low adaptability,policy lag,and difficulty in determining the degree of tolerance.To address these issues,we propose a novel adaptive intrusion tolerance model based on game theory that enjoys two-fold ideas:(1)it constructs an improved replica of the intrusion tolerance model of the dynamic equation evolution game to induce incentive weights;and (2)it combines a tournament competition model with incentive weights to obtain optimal strategies for each stage of the game process.Extensive experiments are conducted in the IEEE 39-bus system,whose results demonstrate the feasibility of the incentive weights,confirm the proposed strategy strengthens the system’s ability to tolerate aggression,and improves the dynamic adaptability and response efficiency of the aggression-tolerant system in the case of limited resources.展开更多
BACKGROUND The comprehension and utilization of timing theory and behavior change can offer a more extensive and individualized provision of support and treatment alternatives for primipara.This has the potential to e...BACKGROUND The comprehension and utilization of timing theory and behavior change can offer a more extensive and individualized provision of support and treatment alternatives for primipara.This has the potential to enhance the psychological well-being and overall quality of life for primipara,while also furnishing healthcare providers with efficacious interventions to tackle the psychological and physiological obstacles encountered during the stages of pregnancy and postpartum.AIM To explore the effect of timing theory combined with behavior change on selfefficacy,negative emotions and quality of life in patients with primipara.METHODS A total of 80 primipara cases were selected and admitted to our hospital between August 2020 and May 2022.These cases were divided into two groups,namely the observation group and the control group,with 40 cases in each group.The nursing interventions differed between the two groups,with the control group receiving routine nursing and the observation group receiving integrated nursing based on the timing theory and behavior change.The study aimed to compare the pre-and post-nursing scores of Chinese Perceived Stress Scale(CPSS),Edinburgh Postpartum Depression Scale(EPDS),Self-rating Anxiety Scale(SAS),breast milk knowledge,self-efficacy,and SF-36 quality of life in both groups.RESULTS After nursing,the CPSS,EPDS,and SAS scores of the two groups was significantly lower than that before nursing,and the CPSS,EPDS,and SAS scores of the observation group was significantly lower than that of the control group(P=0.002,P=0.011,and P=0.001 respectively).After nursing,the breastfeeding knowledge mastery,selfefficacy,and SF-36 quality of life scores was significantly higher than that before nursing,and the breastfeeding knowledge mastery(P=0.013),self-efficacy(P=0.008),and SF-36 quality of life(P=0.011)scores of the observation group was significantly higher than that of the control group.CONCLUSION The integration of timing theory and behavior change integrated theory has been found to be an effective approach in alleviating negative mood and stress experienced by primipara individuals,while also enhancing their selfefficacy and overall quality of life.This study focuses on the key concepts of timing theory,behavior change,primipara individuals,negative mood,and quality of life.展开更多
The travel time of rock compressional waves is an essential parameter used for estimating important rock properties,such as porosity,permeability,and lithology.Current methods,like wireline logging tests,provide broad...The travel time of rock compressional waves is an essential parameter used for estimating important rock properties,such as porosity,permeability,and lithology.Current methods,like wireline logging tests,provide broad measurements but lack finer resolution.Laboratory-based rock core measurements offer higher resolution but are resource-intensive.Conventionally,wireline logging and rock core measurements have been used independently.This study introduces a novel approach that integrates both data sources.The method leverages the detailed features from limited core data to enhance the resolution of wireline logging data.By combining machine learning with random field theory,the method allows for probabilistic predictions in regions with sparse data sampling.In this framework,12 parameters from wireline tests are used to predict trends in rock core data.The residuals are modeled using random field theory.The outcomes are high-resolution predictions that combine both the predicted trend and the probabilistic realizations of the residual.By utilizing unconditional and conditional random field theories,this method enables unconditional and conditional simulations of the underlying high-resolution rock compressional wave travel time profile and provides uncertainty estimates.This integrated approach optimizes the use of existing core and logging data.Its applicability is confirmed in an oil project in West China.展开更多
We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implemen...We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.展开更多
This paper aims to formalize a general definition of intelligence beyond human intelligence. We accomplish this by re-imagining the concept of equality as a fundamental abstraction for relation. We discover that the c...This paper aims to formalize a general definition of intelligence beyond human intelligence. We accomplish this by re-imagining the concept of equality as a fundamental abstraction for relation. We discover that the concept of equality = limits the sensitivity of our mathematics to abstract relationships. We propose a new relation principle that does not rely on the concept of equality but is consistent with existing mathematical abstractions. In essence, this paper proposes a conceptual framework for general interaction and argues that this framework is also an abstraction that satisfies the definition of Intelligence. Hence, we define intelligence as a formalization of generality, represented by the abstraction ∆∞Ο, where each symbol represents the concepts infinitesimal, infinite, and finite respectively. In essence, this paper proposes a General Language Model (GLM), where the abstraction ∆∞Ο represents the foundational relationship of the model. This relation is colloquially termed “The theory of everything”.展开更多
文摘The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice parameters remained the same, that is tetragonal crystal structure for 0% and 100% doping concentration. The electronic band gap of Cu2Zn1−xBaxSn1−ySiyS4 compounds has been gradually increased for continuous increment of doping concentration where the highest electronic band gap is 1.117 eV for Cu2BaSiS4 structure. Moreover, the band gap changes from direct to indirect band gap with the increase of doping concentration in the parent compound. The absorption coefficient has been found to be high (> 104 cm−1) in UV-region for all the doping concentration which makes the studied compound as a potential candidate of absorber layer in the UV detector. The theoretical study of the effect of double doping in the CZTS compound is very interesting for improving the quality of it and it would be a reference for the theoretical and experimental researchers.
基金supported by the National Natural Science Foundation of China under Grant Nos.12122401 and 12074007.
文摘In traditional finite-temperature Kohn–Sham density functional theory(KSDFT),the partial occupation of a large number of high-energy KS eigenstates restricts the use of first-principles molecular dynamics methods at extremely high temperatures.However,stochastic density functional theory(SDFT)can overcome this limitation.Recently,SDFT and the related mixed stochastic–deterministic density functional theory,based on a plane-wave basis set,have been implemented in the first-principles electronic structure software ABACUS[Q.Liu and M.Chen,Phys.Rev.B 106,125132(2022)].In this study,we combine SDFT with the Born–Oppenheimer molecular dynamics method to investigate systems with temperatures ranging from a few tens of eV to 1000 eV.Importantly,we train machine-learning-based interatomic models using the SDFT data and employ these deep potential models to simulate large-scale systems with long trajectories.Subsequently,we compute and analyze the structural properties,dynamic properties,and transport coefficients of warm dense matter.
基金Agency for Science,Technology and Research(A*STAR),under the RIE2020 Advanced Manufacturing and Engineering(AME)Programmatic Grant(Grant no.A18B1b0061)。
文摘The corrosion rates of additive-manufactured Mg alloys are higher than their as-cast counterparts,possibly due to increased kinetics for the hydrogen evolution reaction on secondary phases,which may include oxide inclusions.Scanning Kelvin Probe Force Microscopy demonstrated that MgO inclusions could act as cathodes for Mg corrosion,but their low conductivity likely precludes this.However,the density of state calculations through density functional theory using hybrid HSE06 functional revealed overlapping electronic states at the Mg/MgO interface,which facilitates electron transfers and participates in redox reactions.Subsequent determination of the hydrogen absorption energy at the Mg/MgO interface reveals it to be an excellent catalytic site,with HER being found to be a factor of 23x more efficient at the interface than on metallic Mg.The results not only support the plausibility of the Mg/MgO interface being an effective cathode to the adjacent anodic Mg matrix during corrosion but also contribute to the understanding of the enhanced cathodic activities observed during the anodic dissolution of magnesium.
文摘Investigating natural-inspired applications is a perennially appealing subject for scientists. The current increase in the speed of natural-origin structure growth may be linked to their superior mechanical properties and environmental resilience. Biological composite structures with helicoidal schemes and designs have remarkable capacities to absorb impact energy and withstand damage. However, there is a dearth of extensive study on the influence of fiber redirection and reorientation inside the matrix of a helicoid structure on its mechanical performance and reactivity. The present study aimed to explore the static and transient responses of a bio-inspired helicoid laminated composite(B-iHLC) shell under the influence of an explosive load using an isomorphic method. The structural integrity of the shell is maintained by a viscoelastic basis known as the Pasternak foundation, which encompasses two coefficients of stiffness and one coefficient of damping. The equilibrium equations governing shell dynamics are obtained by using Hamilton's principle and including the modified first-order shear theory,therefore obviating the need to employ a shear correction factor. The paper's model and approach are validated by doing numerical comparisons with respected publications. The findings of this study may be used in the construction of military and civilian infrastructure in situations when the structure is subjected to severe stresses that might potentially result in catastrophic collapse. The findings of this paper serve as the foundation for several other issues, including geometric optimization and the dynamic response of similar mechanical structures.
基金supported by the National Natural Science Foundation of China(Nos.51977113,62293500,62293501 and 62293505).
文摘Malicious attacks against data are unavoidable in the interconnected,open and shared Energy Internet(EI),Intrusion tolerant techniques are critical to the data security of EI.Existing intrusion tolerant techniques suffered from problems such as low adaptability,policy lag,and difficulty in determining the degree of tolerance.To address these issues,we propose a novel adaptive intrusion tolerance model based on game theory that enjoys two-fold ideas:(1)it constructs an improved replica of the intrusion tolerance model of the dynamic equation evolution game to induce incentive weights;and (2)it combines a tournament competition model with incentive weights to obtain optimal strategies for each stage of the game process.Extensive experiments are conducted in the IEEE 39-bus system,whose results demonstrate the feasibility of the incentive weights,confirm the proposed strategy strengthens the system’s ability to tolerate aggression,and improves the dynamic adaptability and response efficiency of the aggression-tolerant system in the case of limited resources.
文摘BACKGROUND The comprehension and utilization of timing theory and behavior change can offer a more extensive and individualized provision of support and treatment alternatives for primipara.This has the potential to enhance the psychological well-being and overall quality of life for primipara,while also furnishing healthcare providers with efficacious interventions to tackle the psychological and physiological obstacles encountered during the stages of pregnancy and postpartum.AIM To explore the effect of timing theory combined with behavior change on selfefficacy,negative emotions and quality of life in patients with primipara.METHODS A total of 80 primipara cases were selected and admitted to our hospital between August 2020 and May 2022.These cases were divided into two groups,namely the observation group and the control group,with 40 cases in each group.The nursing interventions differed between the two groups,with the control group receiving routine nursing and the observation group receiving integrated nursing based on the timing theory and behavior change.The study aimed to compare the pre-and post-nursing scores of Chinese Perceived Stress Scale(CPSS),Edinburgh Postpartum Depression Scale(EPDS),Self-rating Anxiety Scale(SAS),breast milk knowledge,self-efficacy,and SF-36 quality of life in both groups.RESULTS After nursing,the CPSS,EPDS,and SAS scores of the two groups was significantly lower than that before nursing,and the CPSS,EPDS,and SAS scores of the observation group was significantly lower than that of the control group(P=0.002,P=0.011,and P=0.001 respectively).After nursing,the breastfeeding knowledge mastery,selfefficacy,and SF-36 quality of life scores was significantly higher than that before nursing,and the breastfeeding knowledge mastery(P=0.013),self-efficacy(P=0.008),and SF-36 quality of life(P=0.011)scores of the observation group was significantly higher than that of the control group.CONCLUSION The integration of timing theory and behavior change integrated theory has been found to be an effective approach in alleviating negative mood and stress experienced by primipara individuals,while also enhancing their selfefficacy and overall quality of life.This study focuses on the key concepts of timing theory,behavior change,primipara individuals,negative mood,and quality of life.
基金the Australian Government through the Australian Research Council's Discovery Projects funding scheme(Project DP190101592)the National Natural Science Foundation of China(Grant Nos.41972280 and 52179103).
文摘The travel time of rock compressional waves is an essential parameter used for estimating important rock properties,such as porosity,permeability,and lithology.Current methods,like wireline logging tests,provide broad measurements but lack finer resolution.Laboratory-based rock core measurements offer higher resolution but are resource-intensive.Conventionally,wireline logging and rock core measurements have been used independently.This study introduces a novel approach that integrates both data sources.The method leverages the detailed features from limited core data to enhance the resolution of wireline logging data.By combining machine learning with random field theory,the method allows for probabilistic predictions in regions with sparse data sampling.In this framework,12 parameters from wireline tests are used to predict trends in rock core data.The residuals are modeled using random field theory.The outcomes are high-resolution predictions that combine both the predicted trend and the probabilistic realizations of the residual.By utilizing unconditional and conditional random field theories,this method enables unconditional and conditional simulations of the underlying high-resolution rock compressional wave travel time profile and provides uncertainty estimates.This integrated approach optimizes the use of existing core and logging data.Its applicability is confirmed in an oil project in West China.
文摘We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.
文摘This paper aims to formalize a general definition of intelligence beyond human intelligence. We accomplish this by re-imagining the concept of equality as a fundamental abstraction for relation. We discover that the concept of equality = limits the sensitivity of our mathematics to abstract relationships. We propose a new relation principle that does not rely on the concept of equality but is consistent with existing mathematical abstractions. In essence, this paper proposes a conceptual framework for general interaction and argues that this framework is also an abstraction that satisfies the definition of Intelligence. Hence, we define intelligence as a formalization of generality, represented by the abstraction ∆∞Ο, where each symbol represents the concepts infinitesimal, infinite, and finite respectively. In essence, this paper proposes a General Language Model (GLM), where the abstraction ∆∞Ο represents the foundational relationship of the model. This relation is colloquially termed “The theory of everything”.
