Calculation and prediction of divertor detachment via impurity seeding by using one-dimensional model

Achieving the detachment of divertor can help to alleviate excessive heat load and sputtering problems on the target plates,thereby extending the lifetime of divertor components for fusion devices.In order to provide a fast but relatively reliable prediction of plasma parameters along the flux tube for future device design,a one-dimensional(1D)modeling code for the operating point of impurity seeded detached divertor is developed based on Python language,which is a fluid model based on previous work(Plasma Phys.Control.Fusion 58045013(2016)).The experimental observation of the onset of divertor detachment by neon(Ne)and argon(Ar)seeding in EAST is well reproduced by using the 1D modeling code.The comparison between the 1D modeling and two-dimensional(2D)simulation by the SOLPS-ITER code for CFETR detachment operation with Ne and Ar seeding also shows that they are in good agreement.We also predict the radiative power loss and corresponding impurity concentration requirement for achieving divertor detachment via different impurity seeding under high heating power conditions in EAST and CFETR phase II by using the 1D model.Based on the predictions,the optimized parameter space for divertor detachment operation on EAST and CFETR is also determined.Such a simple but reliable 1D model can provide a reasonable parameter input for a detailed and accurate analysis by 2D or three-dimensional(3D)modeling tools through rapid parameter scanning.

Transformation of long-period stacking ordered structures in Mg-Gd-Y-Zn alloys upon synergistic characterization of first-principles calculation and experiment and its effects on mechanical properties

Based on experiments and first-principles calculations,the microstructures and mechanical properties of as-cast and solution treated Mg-10Gd-4Y-xZn-0.6Zr(x=0,1,2,wt.%)alloys are investigated.The transformation process of long-period stacking ordered(LPSO)structure during solidification and heat treatment and its effect on the mechanical properties of experimental alloys are discussed.Results reveal that the stacking faults and 18R LPSO phases appear in the as-cast Mg-10Gd-4Y-1Zn-0.6Zr and Mg-10Gd-4Y-2Zn-0.6Zr alloys,respectively.After solution treatment,the stacking faults and 18R LPSO phase transform into 14H LPSO phase.The Enthalpies of formation and reaction energy of 14H and 18R LPSO are calculated based on first-principles.Results show that the alloying ability of 18R is stronger than that of 14H.The reaction energies show that the 14H LPSO phase is more stable than the 18R LPSO.The elastic properties of the 14H and 18R LPSO phases are also evaluated by first-principles calculations,and the results are in good agreement with the experimental results.The precipitation of LPSO phase improves the tensile strength,yield strength and elongation of the alloy.After solution treatment,the Mg-10Gd-4Y-2Zn-0.6Zr alloy has the best mechanical properties,and its ultimate tensile strength and yield strength are 278.7 MPa and 196.4 MPa,respectively.The elongation of Mg-10Gd-4Y-2Zn-0.6Zr reaches 15.1,which is higher than that of Mg-10Gd-4Y0.6Zr alloy.The improving mechanism of elastic modulus by the LPSO phases and the influence on the alloy mechanical properties are also analyzed.

Random Green's Function Method for Large-Scale Electronic Structure Calculation

We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.

Emerging perovskite materials for supercapacitors:Structure,synthesis,modification,advanced characterization,theoretical calculation and electrochemical performance

As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good stability.In this review,the design and engineering progress of perovskite materials for supercapacitors(SCs)in recent years is summarized.Specifically,the review will focus on four types of perovskites,perovskite oxides,halide perovskites,fluoride perovskites,and multi-perovskites,within the context of their intrinsic structure and corresponding electrochemical performance.A series of experimental variables,such as synthesis,crystal structure,and electrochemical reaction mechanism,will be carefully analyzed by combining various advanced characterization techniques and theoretical calculations.The applications of these materials as electrodes are then featured for various SCs.Finally,we look forward to the prospects and challenges of perovskite-type SCs electrodes,as well as the future research direction.

First Principles Calculations for Corrosion in Mg-Li-Al Alloys with Focus on Corrosion Resistance: A Comprehensive Review

This comprehensive review examines the structural,mechanical,electronic,and thermodynamic properties of Mg-Li-Al alloys,focusing on their corrosion resistance and mechanical performance enhancement.Utilizing first-principles calculations based on Density Functional Theory(DFT)and the quasi-harmonic approximation(QHA),the combined properties of the Mg-Li-Al phase are explored,revealing superior incompressibility,shear resistance,and stiffness compared to individual elements.The review highlights the brittleness of the alloy,supported by B/G ratios,Cauchy pressures,and Poisson’s ratios.Electronic structure analysis shows metallic behavior with varied covalent bonding characteristics,while Mulliken population analysis emphasizes significant electron transfer within the alloy.This paper also studied thermodynamic properties,including Debye temperature,heat capacity,enthalpy,free energy,and entropy,which are precisely examined,highlighting the Mg-Li-Al phase sensitive to thermal conductivity and thermal performance potential.Phonon density of states(PHDOS)confirms dynamic stability,while anisotropic sound velocities reveal elastic anisotropies.This comprehensive review not only consolidates the current understanding of the Mg-Li-Al alloy’s properties but also proposes innovative strategies for enhancing corrosion resistance.Among these strategies is the introduction of a corrosion barrier akin to the Mg-Li-Al network,which holds promise for advancing both the applications and performance of these alloys.This review serves as a crucial foundation for future research aimed at optimizing alloy design and processing methods.

Numerical Investigations on the Resonance Errors of Multiscale Discontinuous Galerkin Methods for One-Dimensional Stationary Schrödinger Equation

In this paper,numerical experiments are carried out to investigate the impact of penalty parameters in the numerical traces on the resonance errors of high-order multiscale discontinuous Galerkin(DG)methods(Dong et al.in J Sci Comput 66:321–345,2016;Dong and Wang in J Comput Appl Math 380:1–11,2020)for a one-dimensional stationary Schrödinger equation.Previous work showed that penalty parameters were required to be positive in error analysis,but the methods with zero penalty parameters worked fine in numerical simulations on coarse meshes.In this work,by performing extensive numerical experiments,we discover that zero penalty parameters lead to resonance errors in the multiscale DG methods,and taking positive penalty parameters can effectively reduce resonance errors and make the matrix in the global linear system have better condition numbers.

Organic Compounds Possessing the Plastic Crystalline Phase: Calculation of Their Fusion Enthalpies

For the first time, for different organic and inorganic compounds possessing the plastic crystalline phase, a new semiempirical equation describing dependence of their fusion enthalpies on such physico-chemical quantities as normal melting temperature, surface tension, molar volume and critical molar volume is received on the base of the principle of corresponding states and the energy equipartition theorem. Moreover, the proposed equation allows one to take into account the particularities of one-particle molecular rotation in the plastic crystalline phase.

Utility and Application of a Versatile Analytical Method for MMF Calculation in AC Machines

A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method has been established in early literature. However, its practical applications and significance in advancing the analysis of AC machines need further elaboration. This paper aims to complement VAM by augmenting its theory, offering additional insights into its conclusions, as well as demonstrating its utility in assessing armature windings and its application of calculating torque for permanent magnet synchronous machines(PMSM). This work contributes to advancing the analysis of AC machines and underscores the potential for improved design and performance optimization.

High-throughput calculation-based rational design of Fe-doped MoS_(2) nanosheets for electrocatalytic p H-universal overall water splitting

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.

Syntheses,crystal structures,and quantum chemistry calculation of two Ni(Ⅱ)coordination polymers

Two new coordination polymers,[Ni(Hpdc)(bib)(H_(2)O)]_(n)(1)and{[Ni(bib)_(3)](ClO_(4))_(2)}_(n)(2),were prepared by mixing Ni^(2+),3,5⁃pyrazoledicarboxylic acid(H3pdc)/p⁃nitrobenzoic acid and 1,4⁃bis(imidazol⁃1⁃ylmethyl)butane(bib)by a hydrothermal method,respectively.X⁃ray crystallography reveals a 2D network constructed by six⁃coordinated Ni(Ⅱ)centers,bib,and Hpdc2-ligands in complex 1,while a 2D network is built by Ni(Ⅱ)and bib ligands in 2.Furthermore,the quantum⁃chemical calculations have been performed on‘molecular fragments’extracted from the crystal structure of 1 using the PBE0/LANL2DZ method in Gaussian 16 and the VASP program.CCDC:2343794,1;2343798,2.

Partitioning Calculation Method of Short-Circuit Current for High Proportion DG Access to Distribution Network

Aiming at the problemthat the traditional short-circuit current calculationmethod is not applicable to Distributed Generation(DG)accessing the distribution network,the paper proposes a short-circuit current partitioning calculation method considering the degree of voltage drop at the grid-connected point of DG.Firstly,the output characteristics of DG in the process of low voltage ride through are analyzed,and the equivalent output model of DG in the fault state is obtained.Secondly,by studying the network voltage distribution law after fault in distribution networks under different DG penetration rates,the degree of voltage drop at the grid-connected point of DG is used as a partition index to partition the distribution network.Then,iterative computation is performed within each partition,and data are transferred between partitions through split nodes to realize the fast partition calculation of short-circuit current for high proportion DG access to distribution network,which solves the problems of long iteration time and large calculation error of traditional short-circuit current.Finally,a 62-node real distribution network model containing a high proportion of DG access is constructed onMATLAB/Simulink,and the simulation verifies the effectiveness of the short-circuit current partitioning calculation method proposed in the paper,and its calculation speed is improved by 48.35%compared with the global iteration method.

Temperature field calculation of rail flash welding

The forging stage of rail flash welding has a decisive influence on joint strength,and the study of the temperature distribution in the process has an important role in further improving joint strength.In this paper,three calculation methods for the temperature field are given.First,the finite element model of the temperature field before forging rail flash welding is established by using the transient heat module of Ansys software and verified by infrared temperature measurement.Second,the temperature distribution of different parts of the rail before flash welding is obtained by using infrared thermal imaging equipment.Third,Matlab software is used to calculate the temperature of the non-measured part.Finally,the temperature distribution function along the rail axis is fitted through the temperature measurement data.The temperature distribution before the top forging of the rail flash welding can be used to analyze the joint and heat-affected zone organization and properties effectively and to guide the parameter setting and industrial production.

Effect of Types and Orders of Electromagnetic Field Finite Element Meshes on Power Communication Harmonic Parameters Calculation Results of Tubular Hydrogenerators

In generator design field,waveform total harmonic distortion(THD)and telephone harmonic factor(THF)are parameters commonly used to measure the impact of generator no-load voltage harmonics on the power communication quality.Tubular hydrogenerators are considered the optimal generator for exploiting low-head,high-flow hydro resources,and they have seen increasingly widespread application in China's power systems recent years.However,owing to the compact and constrained internal space of such generators,their internal magnetic-field harmonics are pronounced.Therefore,accurate calculation of their THD and THF is crucial during the analysis and design stages to ensure the quality of power communication.Especially in the electromagnetic field finite element modeling analysis of such generators,the type and order of the finite element meshes may have a significant impact on the THD and THF calculation results,which warrants in-depth research.To address this,this study takes a real 34 MW large tubular hydrogenerator as an example,and establishes its electromagnetic field finite element model under no-load conditions.Two types of meshes,five mesh densities,and two mesh orders are analyzed to reveal the effect of electromagnetic field finite element mesh types and orders on the calculation results of THD and THF for such generators.

First-Principles Calculation of the Topological Nodal-Line Semimetal FeGe_(2)

The electronic and topological properties of FeGe2 with a tetragonal crystal structure were investigated via first-principles calculations.The results demonstrate that FeGe2 in this structure exhibits anti-ferromagnetism,with two bands crossing the Fermi level nesting each other at high-symmetry points in the Brillouin zone,forming a nodal ring where the nodes intersect in momentum space.Additionally,it possesses nontrivial topological surface states.Upon inclusion of SOC(spin-orbit coupling),there are no significant changes observed in the band structure,nodal features,or surface states,indicating the persistence of its topological nodal-line characteristics.

Financial Calculation Problems and Countermeasure Analysis of Large-Scale Engineering Construction Projects

The financial aspects of large-scale engineering construction projects profoundly influence their success.Strengthening cost control and establishing a scientific financial evaluation system can enhance the project’s economic benefits,minimize unnecessary costs,and provide decision-makers with a robust financial foundation.Additionally,implementing an effective cash flow control mechanism and conducting a comprehensive assessment of potential project risks can ensure financial stability and mitigate the risk of fund shortages.Developing a practical and feasible fundraising plan,along with stringent fund management practices,can prevent fund wastage and optimize fund utilization efficiency.These measures not only facilitate smooth project progression and improve project management efficiency but also enhance the project’s economic and social outcomes.

High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states

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.

A New One-dimensional Coordination Polymer Based on 3,5-Dinitro-salicylic Acid:Synthesis,Crystal Structure,Luminescent Property and Theoretical Calculation

A new one-dimensional Mg（Ⅱ） coordination polymer, [Mg（L）（phen）（H2O）]（1）, has been hydrothermally synthesized by using 3,5-dinitro-salicylic acid（H2L） and 1,10-phenanthroline（phen）. It crystallizes in monoclinic, space group C2/c with a = 33.038（7）, b = 6.6481（13）, c = 22.750（5） A, β = 126.99（3）°, V = 3991.1（14） A3, Z = 8, C19H12 MgN4O8, Mr = 448.64, Dc = 1.493 g/cm3, F（000） = 1840, μ（Mo Ka） = 0.146 mm-1, R = 0.0559 and w R = 0.0975. In 1, each L anion bridges two Mg（Ⅱ） atoms to give one-dimensional zigzag chains with the Mg…Mg separation of 5.34 ？, which are extended by π-π stacking interactions between 1,10-phenanthroline ligands into a two-dimensional supramolecular layer. Moreover, the O–H…O hydrogen-bonding interactions further stabilize the layer structure of 1. The luminescent property was also studied for 1 in solid state at room temperature. In addition, natural bond orbital（NBO） analysis was performed by the B3LYP/LANL2 DZ method in Gaussian 09 Program. The calculation results show obvious covalent interaction between the coordinated atoms and Mg（Ⅱ） ion.

Crystal Structure and Luminescence with Relative Principles Calculation of a New One-dimensional Zn(Ⅱ) Coordination Polymer

A new coordination polymer, namely [ZnBr（bmb）（Hbmb）]_n（1）（Hbmb = 3-benzoimidazol-1-yl-benzoic acid）, has been synthesized through a hydrothermal method and characterized by single-crystal X-ray diffraction, elemental analysis, infrared spectra, thermogravimetric analysis, and fluorescent characterization. The crystal structure is of triclinic system, space group P1 with a = 10.637（3）, b = 11.660（3）, c = 12.406（3） ？, α = 103.462（3）, β = 105.144（3）, γ = 110.513（3）o, V = 1298.5 ？~3, C_（28）H_（19）N_4O_4 ZnBr, Mr = 624.0, Z = 2, Dc = 1.588 g/cm^3, F（000） = 624, the final R = 0.0253 and w R = 0.0616 for 4385 observed reflections. The polymer features a chain-like structure and stabilizes itself by interchain hydrogen bonds to form a 2D supramolecular structure. 1 exhibits a strong blue emission with a fluorescent lifetime of 1.13 ns, and emitting mechanism of ligand-centered charge transition also was confirmed by the first-principle calculation.

Algebraic Calculation Method of One-Dimensional Steady Compressible Gas Flow

This paper describes a new method of calculation of one-dimensional steady compressible gas flows in channels with possible heat and mass exchange through perforated sidewalls. The channel is divided into small elements of a finite size for which mass, energy and momentum conservation laws are written in the integral form, assuming linear distribution of the parameters along the length. As a result, the calculation is reduced to finding the roots of a quadratic algebraic equation, thus providing an alternative to numerical methods based on differential equations. The advantage of this method is its high tolerance to coarse discretization of the calculation area as well as its good applicability for transonic flow calculations.

Theoretical Research on Scattering Resonance States of Reaction I＋HI（v=O）→IH（v＇=0）＋I： Partial Potential Energy Surface and One-dimensional Quantum Reactive Scattering Calculation

Based on the vibrational potential curves coupled with the minimum energy reaction path, the partial potential energy surface of the reaction I＋HI→IH＋I was constructed at the QCISD（T）//MP4SDQ level with pseudo potential method. And the formation mechanism of the scattering resonance states of this reaction was well interpreted with the partial potential energy surface. The scattering resonance states of this reaction should belong to Feshbach resonance because of the coupling of the vibrational mode and the translational mode. With the one-dimensional square potential well model, the resonance width and lifetime of the I＋HI（v=0）→IH（v＇=0）＋I state-to-state reaction were calculated, which preferably explained the high-resolved threshold photodetachment spectroscopy of the IHI- anion performed by Neumark et al..