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Strain-modulated superconductivity of monolayer Tc_(2)B_(2)

Chinese Physics B 2025年第4期34卷 221-227页

作者： Zhengtao Liu Zihan Zhang Hao Song Tian Cui Defang Duan Key Laboratory of Material Simulation Methods&Software of Ministry of Education State Key Laboratory of Superhard MaterialsCollege of PhysicsJilin UniversityChangchun 130012China Institute of High Pressure Physics School of Physical Science and TechnologyNingbo UniversityNingbo 315211China

Two-dimensional(2D)superconductors have attracted significant research interest due to their promising potential applications in optoelectronic and microelectronic ***,we employ first-principles calculations to predicted a new 2D conventional superconductor,Tc_(2)B_(2),demonstrating its stable structural ***,under biaxial strain,the superconducting transition temperature(T_(c))of Tc_(2)B_(2)demonstrates a significant enhancement,achieving 19.5 K under 3%compressive strain and 9.2 K under 11%tensile *** study reveals that strain-induced modifications in Fermi surface topology significantly enhance the Fermi surface nesting effect,which amplifies electron–phonon coupling interactions and consequently elevates ***,the presence of the Lifshitz transition results in a more pronounced rise in Tc under compressive strain compared to tensile *** insights offer important theoretical guidance for designing 2D superconductors with high-Tc through strain modulation.

关键词： two-dimensional superconductivity strain modulation first-principles calculation

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Influence of the topological Lifshitz transition on the superconductivity of the high-pressure electride Li4Pd

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Physical Review B 2025年第10期111卷 L100505-L100505页

作者： Zhiyao Guan Tian Cui Da Li State Key Lab of Superhard Materials and Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun 130012 People's Republic of China School of Physical Science and Technology Ningbo University Ningbo 315211 People's Republic of China

High-pressure electride (HPE) superconductors often maintain structural symmetry over a wide pressure range, whereas their interstitial anion electrons (IAEs) undergo significant changes in topology and energy levels, potentially resulting in topological Lifshitz transitions in their Fermi surfaces. These Lifshitz transitions can play critical roles in influencing superconducting properties. However, their impact on the superconductivity of HPEs remains largely unexplored. To address this gap, we investigate a novel HPE, Li4Pd, which features distinct Fermi surfaces, including a hole ellipsoid and a warped electron rectangular cylinder. This combination satisfies the conditions for a Kohn anomaly, suggesting that Li4Pd may be a potential HPE superconductor. Our theoretical calculations reveal that under high pressures, the Fermi surface of Li4Pd undergoes a Lifshitz transition that affects the momentum distribution of electrons on the Fermi surface, leading to changes in the energy provided by phonons for forming Cooper pairs. Moreover, this transition modifies the phonon frequencies involved in electron-phonon coupling. The superconducting transition temperature of Li4Pd is calculated to be 34.5 K at 250 GPa, which is comparable to that of Li6P (39.3 K at 270 GPa). Our findings indicate that the formation of closed Fermi surfaces with extended spatial scales is a general feature that could be leveraged to design new classes of high-temperature superconductors among HPEs.

关键词： Fermi surface

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Electronic structure and carrier mobility of BSb nanotubes

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Chinese Physics B 2025年第3期34卷 183-188页

作者： Lantian Xue Chennan Song Miaomiao Jian Qiang Xu Yuhao Fu Pengyue Gao Yu Xie State Key Laboratory of High Pressure and Superhard Materials College of PhysicsJilin UniversityChangchun 130012China Key Laboratory of Material Simulation Methods&Software of Ministry of Education College of PhysicsJilin UniversityChangchun 130012China Key Laboratory of Physics and Technology for Advanced Batteries of Ministry of Education College of PhysicsJilin UniversityChangchun 130012China

High-mobility semiconductor nanotubes have demonstrated great potential for applications in high-speed transistors,single-charge detection,and memory *** we systematically investigated the electronic properties of single-walled boron antimonide(BSb)nanotubes using first-principles *** observed that rolling the hexagonal boron antimonide monolayer into armchair(ANT)and zigzag(ZNT)nanotubes induces compression and wrinkling effects,significantly modifying the band structures and carrier mobilities through band folding andπ^(*)-σ^(*)*** the chiral index increases,the band gap and carrier mobility of ANTs decrease monotonically,where electron mobility consistently exceeds hole *** contrast,ZNTs exhibit a more complex trend:the band gap first increases and then decreases,and the carrier mobility displays oscillatory *** particular,both ANTs and ZNTs could exhibit significantly higher carrier mobilities compared to hexagonal monolayer and zinc-blende BSb,reaching 10^(-3)-10^(-7) cm^(-2)·V^(-1)·s^(-1).Our findings highlight strong curvature-induced modifications in the electronic properties of single-walled BSb nanotubes,demonstrating the latter as a promising candidate for high-performance electronic devices.

关键词： ab initio calculations nanotubes electronic structure carrier mobility

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Predicted superconductivity above 100 K in electride Li4Rh under high pressure

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Physical Review Research 2025年第1期7卷 L012077-L012077页

作者： Zhiyao Guan Tian Cui Da Li State Key Laboratory of High Pressure and Superhard Materials and Key Laboratory of Material Simulation Methods & Software of Ministry of Education College of Physics Jilin University Changchun 130012 People's Republic of China School of Physical Science and Technology Ningbo University Ningbo 315211 People's Republic of China

Although numerous high-pressure electride (HPE) superconductors have been reported, their superconducting transition temperatures (Tc) are low. No HPE superconductor with a Tc exceeding 100 K has been reported. Herein, we predicted a HPE superconductor, Li4Rh, with a high Tc=108.2 K at 300 GPa, making it the first HPE superconductor with a Tc exceeding 100 K. Li4Rh features strong hybridization between nonnuclear attractors (NNAs) and atoms near the Fermi level and a large, deformed cylindrical Fermi sheet. This Fermi sheet structure induces strong electron-phonon coupling (EPC) and allows a broad range of electrons and phonons with a wide range of q vectors to participate in EPC, resulting in high Tc. Unlike other HPE superconductors, the Tc of Li4Rh does not decrease with decreasing EPC but remains stable because the logarithmic average phonon frequency increases as the EPC strength decreases. This helps maintain Tc with increasing pressure with little fluctuation. The results indicate that HPEs with strong hybridization between NNAs and atoms near the Fermi level and with large and closed Fermi surfaces are more likely to exhibit high Tc, offering deep insights into HPE superconductivity and providing valuable guidance for future research into high-Tc electrides.

关键词： Fermi level

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Parallelized Collision Detection Algorithm for Non-contact Machining simulation Based on Space Partitioning and Path Point Equalization 2

Parallelized Collision Detection Algorithm for Non-contact M...

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2nd International Conference on Engineering of Optical Systems and Precision Instruments, ICEOP 2024

作者： Zhang, Ying Zhang, Shijin Ren, Zhongwei Wu, Yuqiang Jiang, Fengyang School of Software Northwestern Polytechnical University Xi’an710129 China AVIC United Technology Center for Multi-axis CNC Machining and Simulation AVIC Information Technology Co. Ltd. Beijing100020 China Suzhou Key Lab of Aerospace Industry Software and Data Science Yangtze River Delta Research Institute of NPU Taicang215400 China

High-energy beam CNC machining, such as laser, water jet, and plasma machining, is widely applied in modern manufacturing due to its non-contact processing, precise energy control, and broad adaptability. However, potential collisions between tools and machine tools can cause serious accidents, making pre-processing simulation *** tasks become more complex, the increase in triangular facets of models and tool path points leads to a significant rise in computational overhead for CNC machining simulations. Although multi-core processors provide powerful computing capabilities, traditional serial collision detection methods fail to fully utilize these *** address this issue, we propose a parallelized collision detection algorithm for high-energy beam CNC machining simulations. By dividing the tool paths into sub-tasks and leveraging multi-core processors for concurrent processing, the algorithm enhances efficiency while maintaining accuracy. Experiments in water jet and laser machining scenarios demonstrate that our approach effectively reduces computation time and improves real-time performance and *** study introduces parallel computing strategies to improve collision detection efficiency, combines the parallelization idea with the collision detection algorithm in CNC machining simulation offering an efficient solution for complex high-energy beam machining tasks. © 2025 Institute of Physics Publishing. All rights reserved.

关键词： Laser beam machining

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STRIELAD - A Scalable Toolkit for Real-time Interactive Exploration of Large Atmospheric Datasets

arXiv

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arXiv 2025年

作者： Schneegans, Simon Neary, Lori Flatken, Markus Gerndt, Andreas Dept. Simulation and Software Technology Germany Institut royal d’Aéronomie Spatiale de Belgique Belgium

Technological advances in high performance computing and maturing physical models allow scientists to simulate weather and climate evolutions with an increasing accuracy. While this improved accuracy allows us to explore complex dynamical interactions within such physical systems, inconceivable a few years ago, it also results in grand challenges regarding the data visualization and analytics process. We present STRIELAD, a scalable weather analytics toolkit, which allows for interactive exploration and real-time visualization of such large scale datasets. It combines parallel and distributed feature extraction using high-performance computing resources with smart level-of-detail rendering methods to assure interactivity during the complete analysis process. © 2025, CC BY.

关键词： Data visualization

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Leading role of satellite interstitial electrons in superconductivity in ternary superlithide Li14CP

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Matter and Radiation at Extremes 2025年第2期10卷 90-98页

作者： Yan Liu Tian Cui Da Li State Key Laboratory of High Pressure and Superhard Materials and Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of PhysicsJilin UniversityChangchun 130012JilinChina School of Physical Science and Technology Ningbo UniversityNingbo 315211ZhejiangChina

The discovery of pressure-induced superconducting electrides has sparked a intense wave of interest in novel ***,opinions vary regarding the relationship between non-nuclear attractors(NNAs)and superconductivity,with two opposing views currently represented by the materials Li_(6)P and Li_(6)***,we choose the ternary Li–C–P as a model system and reveal the underlying mechanism by which NNAs contribute to *** loosely bound NNAs in the superlithide Li_(14)CP covalently bond with Li and form unique satellite interstitial electrons(SIEs)around Li near the Fermi level,dominating the ***-principles calculations show that the SIEs progressively increase in number and couple strongly with phonons at high ***,the Fermi surface nesting associated with SIEs induces phonon softening,further enhancing the electron–phonon coupling and giving the superlithide Li_(14)CP a T_(c)of 10.6 K at 300 *** leading role of SIEs in superconductivity is a general one and is also relevant to the recently predicted Li_(6)P and Li_(6)*** work presented here reshapes the understanding of NNA-dominated superconductivity and holds promise for guiding future discoveries and designs of novel high-temperature superconductors.

关键词： ternary superlithide Li CP model system satellite interstitial electrons non nuclear attractors Fermi surface nesting high pressure superconductivity ternary li c p superconductivity

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Predicting the Decision-Making Performance Based on Self-attention and Long-Short Term Memory Network 23rd

Predicting the Decision-Making Performance Based on Self-att...

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23rd International Symposium on Knowledge and Systems Sciences, KSS 2024

作者： Yuan, Erbiao Yang, Guangfei Zhou, Yuhe Liu, Lian Institute of Systems Engineering Dalian University of Technology Dalian116024 China Operation Software and Simulation Research Institute Dalian Naval Academy Dalian116021 China

ISBN: (纸本)9789819601776

Decision-making requires a combination of intuition, perception and deep thinking skills, which is crucial in personal work and life. Improving decision-making performance is quite beneficial for enhancing people’s competitiveness. This paper predicts the decision-making performance and further analyzes the impact of indoor environment on it. Unlike previous studies, which were mostly empirical, our paper discusses the decision-making performance from a data-driven perspective. We collect data using Chinese chess game and indoor environmental sensors as experimental tools, and propose a hybrid model SA–LSTM, which integrates self-attention (SA) mechanism and long-short term memory (LSTM) network. The results demonstrate that our model can accurately predict the decision-making performance. Compared with other five models, SA–LSTM has lower error and better goodness of fit. Specifically, the root mean square error and mean absolute error of our model are reduced by 11% and 14% compared with the second best performing model LSTM. In addition, SA–LSTM model shows greater robustness. Further interpretability analysis suggests the impact of environmental features on the prediction of decision-making performance, and the SA mechanism enables a deeper exploration of their relationship, thereby emphasizing the significance of environmental variables and enhancing prediction accuracy. © The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd. 2025.

关键词： Mean square error

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Prediction of New Functional Fluorooxoborates with Expected Anionic Framework:A Case of CaB_(3)O_(5)F

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Chinese Physics Letters 2025年第3期42卷 85-92页

作者： Ke-Wang Zhang Wen-Qi Jin Ke Li Abudukadi Tudi Lin-Lin Liu Cong-Wei Xie Yu Xie Research Center for Crystal Materials CAS Key Laboratory of Functional Materials and Devices for Special Environmental ConditionsXinjiang Key Laboratory of Functional Crystal MaterialsXinjiang Technical Institute of Physics&ChemistryCASUrumqi 830011China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China Key Laboratory of Materials Simulation Methods&Software of Ministry of Education International Center of Future ScienceKey Laboratory of Physics and Technology for Advanced Batteries(Ministry of Education)College of PhysicsJilin UniversityChangchun 130012China

The prediction of new fluorooxoborates as ultraviolet(UV)/deep ultraviolet(DUV)opto-electronic functional materials from a largely unexplored chemical space is a challenging *** has been suggested that the anionic frameworks formed by B–O and B–O–F units significantly determine the physical properties of ***,the rational design of anionic frameworks could facilitate the materials discovery ***,we propose that a candidate anionic framework can be efficiently derived from an existing one by slightly altering its oxygen *** this idea,we hypothesized the existence of a 1D[B_(3)O_(5)F]_(∞)chain from the wellknown 2D[B_(6)O_(9)F_(2_)]_(∞)***,seven CaB_(3)O_(5)F structures with the expected anionic framework were successfully ***-principles calculations show that all these structures have potential in the UV/DUV birefringent or nonlinear optical(NLO)material field,indicating that the 1D[B_(3)O_(5)F]_(∞)chain is indeed a promising anionic framework for achieving UV/DUV birefringent and NLO performance.

关键词： process borate anionic

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Modulation of the octahedral structure and potential superconductivity of La_(3)Ni_(2)O_(7)through strain engineering

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Science China(Physics,Mechanics & Astronomy) 2025年第3期68卷 145-152页

作者： Zihao Huo Zhihui Luo Peng Zhang Aiqin Yang Zhengtao Liu Xiangru Tao Zihan Zhang Shumin Guo Qiwen Jiang Wenxuan Chen Dao-Xin Yao Defang Duan Tian Cui Key Laboratory of Material Simulation Methods&Software of Ministry of Education State Key Laboratory of Superhard MaterialsCollege of PhysicsJilin UniversityChangchun130012China Center for Neutron Science and Technology Guangdong Provincial Key Laboratory of Magnetoelectric Physics and DevicesState Key Laboratory of Optoelectronic Materials and TechnologiesSchool of PhysicsSun Yat-sen UniversityGuangzhou510275China MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed Matter Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic PhysicsSchool of PhysicsXi’an Jiaotong UniversityXi’an710049China Institute of High Pressure Physics School of Physical Science and TechnologyNingbo UniversityNingbo315211China

The recent transport measurements of La_(3)Ni_(2)O_(7)uncovered a“right-triangle”shape of the superconducting dome in the pressure-temperature(P-T)phase *** by this,we perform theoretical first-principles studies of La_(3)Ni_(2)O_(7)with the pressure ranging from 0 to 100 ***,we reveal a pressure dependence of the Ni-d_(z^(2))electron density at the Fermi energy(n_(z)^(E_(F)))that highly coincides with such *** this basis,we further explore the electronic structure under uniaxial *** tracking the stress response of n_(z)^(E_(F)),we propose that superconductivity can be achieved by applying only ~2GPa of compression along the c *** idea is further exemplified from the perspectives of lattice distortion,band structure,Fermi surface and superconducting phase *** also discuss the possible charge modulation under the stress and provide an insight into the relation between nz E Fand the superconducting T_(c)in La_(3)Ni_(2)O_(7)*** study provides new routes to the search of high-T_(c)superconductors in future experiments.

关键词： nickelate superconductors density functional theory strong correlated systems strain engineering

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