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European Conference on Numerical Mathematics and Advanced Applications, ENUMATH 2023

作者： Chertock, Alina Iskhakov, Arsen S. Janajra, Safa Kurganov, Alexander Department of Mathematics North Carolina State University RaleighNC United States Department of Mechanical and Nuclear Engineering Kansas State University ManhattanKS United States Department of Mathematics Shenzhen International Center for Mathematics and Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Shenzhen China

ISBN: (纸本)9783031861727

In this paper, we study the stochastic collocation (SC) methods for uncertainty quantification (UQ) in hyperbolic systems of nonlinear partial differential equations (PDEs). In these methods, the underlying PDEs are numerically solved at a set of collocation points in random space. A standard SC approach is based on a generalized polynomial chaos (gPC) expansion, which relies on choosing the collocation points based on the prescribed probability distribution and approximating the computed solution by a linear combination of orthogonal polynomials in the random variable. We demonstrate that this approach struggles to accurately capture discontinuous solutions, often leading to oscillations (Gibbs phenomenon) that deviate significantly from the physical solutions. We explore alternative SC methods, in which one can choose an arbitrary set of collocation points and employ shape-preserving splines to interpolate the solution in a random space. Our study demonstrates the effectiveness of spline-based collocation in accurately capturing and assessing uncertainties while suppressing oscillations. We illustrate the superiority of the spline-based collocation on two numerical examples, including the inviscid Burgers and shallow water equations. © The Author(s), under exclusive license to Springer Nature Switzerland AG 2025.

关键词： Normal distribution

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High-performance non-Fermi-liquid metallic thermoelectric materials

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npj computational materials 2023年第1期9卷 1943-1949页

作者： Zirui Dong Yubo Zhang Jun Luo Ying Jiang Zhiyang Yu Nan Zhao Liusuo Wu Yurong Ruan Fang Zhang Kai Guo Jiye Zhang Wenqing Zhang School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Department of Materials Science and Engineering Department of Physicsand Shenzhen Institute for Quantum Science and EngineeringSouthern University of Science and TechnologyShenzhen 518055China Shenzhen Municipal Key-Lab for Advanced Quantum Materials and Devices and Guangdong Provincial Key Lab for Computational Science and Materials DesignSouthern University of Science and TechnologyShenzhen 518055China Materials Genome Institute Shanghai UniversityShanghai 200444China State Key Laboratory of Photocatalysis on Energy and Environment College of ChemistryFuzhou UniversityFuzhou 350002China School of Physics and Materials Science Guangzhou UniversityGuangzhou 510006China

Searching for high-performance thermoelectric(TE)materials in the paradigm of narrow-bandgap semiconductors is hampered by a *** we report on the discovery of metallic compounds,TiFe_(x)Cu_(2x−1)Sb and TiFe1.33Sb,showing the thermopower exceeding many TE semiconductors and the dimensionless figure of merits zTs comparable with the state-of-the-art TE materials.A quasi-linear temperature(T)dependent electrical resistivity in 2–700 K and the logarithmic T-dependent electronic specific heat at low temperature coexist with the high thermopower,highlighting the strong intercoupling of the non-Fermi-liquid(NFL)quantum critical behavior of electrons with TE *** structure analysis reveals a competition between the antiferromagnetic(AFM)ordering and Kondo-like spin compensation as well as a parallel two-channel Kondo *** T-dependent magnetic susceptibility agrees with the quantum critical scenario of strong local *** work demonstrates the correlation among high TE performance,NFL quantum criticality,and magnetic fluctuation,which opens up directions for future research.

关键词： materials metallic Fermi

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Sodium chloride induced nitrogen salt with cyclo-N5 anions at high pressure

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Physical Review Research 2024年第3期6卷 033213页

作者： Bi Zhang Meiling Xu Yu Xin Shuyi Lin Jian Hao Yanchao Wang Yinwei Li Laboratory of Quantum Functional Materials Design and Application School of Physics and Electronic Engineering Key Laboratory of Material Simulation Methods and Software of Ministry of Education and State Key Laboratory of Superhard Materials College of Physics Department of Applied Physics The

The energy landscape of sodium chloride-nitrogen mixtures has been comprehensively explored to examine the ability of the formation of unknown compounds under pressures of up to 100 GPa, using swarm-intelligence structure prediction methodology and first-principles calculations. We identified a thermodynamically stable NaN5ClN5 compound containing two cyclo-N5 species under pressures exceeding 53 GPa, representing milder conditions in comparison to those requisite for pure solid nitrogen. In NaN5ClN5, the high electron affinity of the cyclo-N5 motif allows it to oxidize the chlorine atoms, resulting in the formation of two cyclo-N5 anions. Additionally, the weak covalent interactions between Cl and nearby N atoms plays a key role in stabilization of structure. It has been demonstrated that simple NaN5 salt was a suitable precursor for the synthesis of NaN5ClN5 at high pressure. Ab initio molecular dynamics simulations demonstrated the recoverability of NaN5ClN5 as a metastable phase at ambient pressure-temperature conditions. Additionally, NaN5ClN5 exhibits a higher energy density of 3.86 kJ/g and a lower mass density of 1.67 g/cm3 in comparison to metal pentazolate salts, highlighting its potential as a high energy-density material.

关键词： First-principles calculations Energy materials

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Pressure-stabilized electride Li10Si with superconducting and superionic behavior

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Physical Review B 2024年第13期110卷 134114页

作者： Qinfang Wang Wenwen Cui Weishuo Xu Kun Gao Jian Hao Jingming Shi Hanyu Liu Yinwei Li Laboratory of Quantum Functional Materials Design and Application School of Physics and Electronic Engineering Key Laboratory of Material Simulation Methods and Software of Ministry of Education and State Key Laboratory of Superhard Materials College of Physics Shandong Key Laboratory of Optical Communication Science and Technology School of Physical Science & Information Technology of

Electrides have attracted increasing interest due to their diversely physical properties, including low work function, high catalytic activity, as well as potential superconductivity. In this work, using first-principles crystal structure prediction method in combination with first-principles calculations, we uncovered seven thermodynamically stable electrides in the electron-rich Li-Si system at a pressure range of 25–100 GPa, namely C2/cLi5Si, CmcmLi6Si, P21/mLi7Si, ImmaLi7Si, C2/cLi8Si, CmcmLi9Si, and I222Li10Si. Among these predicted structures, five of them are superconductor. In particular, the superconducting critical temperature Tc of I222Li10Si was estimated to be approximately 15 K at 95 GPa. Our in-depth analysis shows that this high superconductivity is attributed to the strong coupling between the Li-p electrons and the Li-dominated phonon softening at low frequencies. Additionally, Li10Si undergoes a phase transition from solid state to superionic state at 60 GPa and 850 K, where Si atoms remain fixed to form the lattice, allowing for the diffusion of Li atoms within the interstitial position. Our results reveal the emergence of two distinct dynamic states of superconducting and superionic in this particular system, and the further experimental studies are thus stimulated.

关键词： Superconductors Density functional calculations Density functional theory First-principles calculations

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The interlayer twist effectively regulates interlayer excitons in InSe/Sb van der Waals heterostructure

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npj computational materials 2024年第1期10卷 1274-1281页

作者： Anqi Shi Ruilin Guan Jin Lv Zifan Niu Wenxia Zhang Shiyan Wang Xiuyun Zhang Bing Wang Xianghong Niu Institute of Advanced Materials(IAM) School of Science and College of Electronic and Optical EngineeringNanjing University of Posts&TelecommunicationsNanjing210023China Key Laboratory of Magnetic Molecules Magnetic Information Materials Ministry of EducationSchool of Chemical and Material ScienceShanxi Normal UniversityTaiyuan030031China School of Optoelectronic Engineering Chongqing University of Posts and TelecommunicationsChongqing400065P.R.China College of Physics Science and Technology Yangzhou UniversityYangzhou225002China Institute for Computational Materials Science Joint Center for Theoretical Physics(JCTP)School of Physics and ElectronicsHenan UniversityKaifeng475004China Key Laboratory of Quantum Materials and Devices(Southeast University) Ministry of EducationNanjing211189China

The interlayer twist angle endows a new degree of freedom to manipulate the spatially separated interlayer excitons in van der Waals(vdWs)***,we find that the band-edgeΓ-Γinterlayer excitation directly forms interlayer exciton in InSe/Sb heterostructure,different from that of transition metal dichalcogenides(TMDs)heterostructures in two-step processes by intralayer excitation and *** tuning the interlayer coupling and breathing vibrational modes associated with theΓ-Γphotoexcitation,the interlayer twist can significantly adjust the excitation peak position and lifetime of *** interlayer excitation peak in InSe/Sb heterostructure can shift~400 meV,and the interlayer exciton lifetime varies in hundreds of nanoseconds as a periodic function of the twist angle(0°-60°).This work enriches the understanding of interlayer exciton formation and facilitates the artificial excitonic engineering of vdWs heterostructures.

关键词： interlayer twist excitation

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Oxidation State as a Descriptor in Oxygen Reduction Electrocatalysis

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CCS Chemistry 2022年第11期4卷 3587-3598页

作者： Ning Qin Sicen Yu Zongwei Ji Yanfang Wang Yingzhi Li Shuai Gu Qingmeng Gan Zhenyu Wang Zhiqiang Li Guangfu Luo Kaili Zhang Zhouguang Lu Department of Materials Science and Engineering Shenzhen Key Laboratory of Interfacial Science and Engineering of MaterialsSouthern University of Science and TechnologyShenzhen 518055 Department of Mechanical Engineering City University of Hong KongKowloonHong Kong 999077 Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and TechnologyShenzhen 518055

Electrocatalysts for the oxygen reduction reaction(ORR)are critically important in the development of fuel cells and metal-air *** research interests have been devoted to improving the electrocatalytic performance by tuning the morphology and defect-active ***,we demonstrate that the oxidation state can also serve as an effective strategy for designingORR *** of silver with gradient chemical valence from zero valence to trivalence were successfully *** oxidation states were evaluated by cryo-X-ray photoelectron spectroscopy,X-ray absorptionfinestructure,and electron paramagnetic resonance *** the first time,our results demonstrated that the electrocatalytic activities of silver species can be improved by increasing their valence,conforming the orderofAgcomputational studies reveal that higher valence Ag species possess a higher proportion of d band holes andmore electrons closer to the Fermi ***,the oxygen adsorption and activation energy on the Ag sites can be regulated to a near-optimal level and the ORR catalytic efficiency *** work clearly presents that oxidation state is another degree of freedom in designing efficient ORR electrocatalysts.

关键词： silver oxides high valence oxygen reduction oxidation state electrocatalysis

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Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides

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Physical Review B 2024年第6期110卷 064105页

作者： Tingting Gu Wenwen Cui Jian Hao Jingming Shi Artur P. Durajski Hanyu Liu Yinwei Li Laboratory of Quantum Functional Materials Design and Application School of Physics and Electronic Engineering Institute of Physics Key Laboratory of Material Simulation Methods and Software of Ministry of Education and State Key Laboratory of Superhard Materials College of Physics

Ternary hydrides are considered as the ideal candidates with high critical temperature (Tc) stabilized at submegabar pressure, evidenced by the recent discoveries in LaBeH8 (110 K at 80 GPa) and LaB2H8 (106 K at 90 GPa). Here, we investigate the crystal structures and superconductivity of an Ac-B-H system under pressures of 100 and 200 GPa by using an advanced structure method combined with first-principles calculations. As a result, nine stable compounds were identified, where B atoms are bonded with H atoms in the formation with diverse BHx motifs, e.g., methanelike (BH4), polythenelike, (BH2)n, and BH6 octahedron. Among them, seven Ac-B-H compounds were found to become superconductive. In particular, AcBH7 was estimated to have a Tc of 122 K at 70 GPa. Our in-depth analysis reveals that the B-H interactions in the BH6 units play a key role in its high superconductivity and stability at submegabar pressure. Our current results provide a guidance for future experiments to synthesize ternary hydride superconductors with high-Tc at moderate pressure.

关键词： Density of states First-principles calculations Crystal structures High-temperature superconductors Hydrides Superconductivity

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Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi_(2)N_(4)

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npj computational materials 2022年第1期8卷 1216-1222页

作者： Yabei Wu Zhao Tang Weiyi Xia Weiwei Gao Fanhao Jia Yubo Zhang Wenguang Zhu Wenqing Zhang Peihong Zhang Department of Materials Science and Engineering and Shenzhen Institute for Quantum Science&engineering Southern University of Science and TechnologyShenzhenGuangdong518055China Guangdong Provincial Key Lab for Computational Science and Materials Design and Shenzhen Municipal Key Lab for Advanced Quantum Materials and DevicesSouthern University of Science and TechnologyShenzhenGuangdong518055China ICQD Hefei National Laboratory for Physical Science at the MicroscaleKey Laboratory of Strongly-Coupled Quantum Matter PhysicsChinese Academy of SciencesDepartment of Physicsand Synergetic Innovation Center of Quantum Information and Quantum PhysicsUniversity of Science and Technology of ChinaHefeiAnhui230026China Department of Physics University at BuffaloState University of New YorkBuffaloNY14260USA Department of Physics Dalian University of TechnologyDalianLiaoning116024China International Centre for Quantum and Molecular Structures Materials Genome InstituteDepartment of PhysicsShanghai University99 Shangda RoadShanghai200444China

The electronic structure of two-dimensional(2D)materials are inherently prone to environmental perturbations,which may pose significant challenges to their applications in electronic or optoelectronic devices.A 2D material couples with its environment through two mechanisms:local chemical coupling and nonlocal dielectric screening *** local chemical coupling is often difficult to predict or control *** dielectric screening,on the other hand,can be tuned by choosing the substrates or layer thickness in a controllable ***,a compelling 2D electronic material should offer band edge states that are robust against local chemical coupling *** it is demonstrated that the recently synthesized MoSi_(2)N_(4)is an ideal 2D semiconductor with robust band edge states protected from capricious environmental chemical coupling *** many-body perturbation theory calculations are carried out to illustrate how the band edge states of MoSi_(2)N_(4)are shielded from the direct chemical coupling effects,but its quasiparticle and excitonic properties can be modulated through the nonlocal dielectric screening *** unique property,together with the moderate band gap and the thermodynamic and mechanical stability of this material,paves the way for a range of applications of MoSi_(2)N_(4)in areas including energy,2D electronics,and optoelectronics.

关键词： dielectric protected quasi

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Reversing doping asymmetry in semiconductor thin films with external voltage

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Physical Review B 2023年第3期108卷 035204-035204页

作者： Kai Liu Zhibin Yi Guangfu Luo Department of Materials Science and Engineering Southern University of Science and Technology Shenzhen Guangdong 518055 China Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Shenzhen Guangdong 518055 China

Doping asymmetry is a notable phenomenon with semiconductors and a particularly long-standing challenge limiting the applications of most wide band-gap semiconductors, which are inherent of spontaneous heavy n- or p-type doping because of their extreme band edges. This study theoretically shows that by applying a proper external voltage on materials during their growth or doping processes, we can largely tune the band edges and consequently reverse the doping asymmetry in semiconductor thin films. We take zinc oxide as a touchstone and computationally demonstrate that this voltage-assisted doping approach efficiently suppresses the spontaneous n-type defects by around four orders under three distinct growth conditions and successfully generates p-type zinc oxide up to the lowest acceptor levels. The proposed approach is insensitive to materials, growth conditions, or defects origins, and thus offers a general solution to the doping asymmetry in semiconductor thin films.

关键词： Doping effects Wide band gap systems Density functional calculations

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High-Efficiency Photo-Induced Charge Transfer for SERS Sensing in N-Doped 3D-Graphene on Si Heterojunction

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Energy & Environmental materials 2024年第2期7卷 268-276页

作者： Guanglin Zhang Jie Sun Genwang Wei Shan Zhang Zhengyi He Huijuan Wu Bingkun Wang Siwei Yang Guqiao Ding Zhiduo Liu Zhiwen Jin Caichao Ye Gang Wang Department of Microelectronic Science and Engineering School of Physical Science and TechnologyNingbo UniversityNingbo 315211China Department of Biochemistry and Molecular Biology School of Basic Medical SciencesShenzhen UniversityShenzhen 518071China Academy for Advanced Interdisciplinary Studies&Department of Materials Science and Engineering Guangdong Provincial Key Laboratory of Computational Science and Material DesignSouthern University of Science and TechnologyShenzhen 518055China State Key Laboratory of Functional Materials for Informatics Shanghai Institute of Microsystem and Information TechnologyChinese Academy of SciencesShanghai 200050China Centre for Quantum Physics Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement(MOE)School of PhysicsBeijing Institute of TechnologyBeijing 100081China School of Physical Science and Technology&Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education Lanzhou UniversityLanzhou 730000China

Nitrogen-doped three-dimensional graphene(N-doped 3D-graphene)is a graphene derivative with excellent adsorption capacity,large specific surface area,high porosity,and optoelectronic ***,N-doped 3D-graphene/Si heterojunctions were grown in situ directly on silicon(Si)substrates via plasma-assisted chemical vapor deposition(PACVD),which is promising for surface-enhanced Raman scattering(SERS)substrates *** analyses of theoretical simulation,incorporating N atoms in 3D-graphene are beneficial to increase the electronic state density of the system and enhance the charge transfer between the substrate and the target *** enhancement of the optical and electric fields benefits from the stronger light-matter interaction improved by the natural nano-resonator structure of N-doped *** as-prepared SERS substrates based on N-doped 3D-graphene/Si heterojunctions achieve ultra-low detection for various molecules:10^(-8)M for methylene blue(MB)and 10^(-9)M for crystal violet(CRV)with rhodamine(R6G)of 10^(10)*** practical detected,10^(-8)M thiram was precisely detected in apple peel *** results indicate that N-doped 3D-graphene/Si heterojunctions based-SERS substrates have promising applications in low-concentration molecular detection and food safety.

关键词： charge transfer DFT simulation N-doped 3D-graphene SERS Thiram detection

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