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Mechanism of high-temperature superconductivity in compressed H2-molecular-type hydride

Science advances 2025年第13期11卷 eadt9411页

作者： Pengye Liu Quan Zhuang Qiang Xu Tian Cui Zhao Liu Institute of High Pressure Physics School of Physical Science and Technology Ningbo University Ningbo 315211 People's Republic of China. Inner Mongolia Key Laboratory of Solid State Chemistry for Battery Nano Innovation Institute (NII) College of Chemistry and Materials Science Inner Mongolia Minzu University Tongliao 028000 People's Republic of China. Key Laboratory of Material Simulation Methods & Software of Ministry of Education College of Physics Jilin University Changchun 130012 People's Republic of China. State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun 130012 People's Republic of China.

The discovery of compressed atomic-type hydrides offers a promising avenue toward achieving room-temperature superconductivity, but it necessitates extremely high pressures to completely dissociate hydrogen molecules to release free electrons. Here, we report a remarkable finding of compressed H-molecular-type hydride CaH exhibiting an unusual transition temperature () of 204.0 kelvin. The peculiarity of its electronic structure lies in the pronounced emergence of near-free electrons, which manifest metallic bonding, but molecular hydrogen fragments persist. This finding indicates that the necessary condition for superconducting transition is forming the Fermi sea with Cooper pairs rather than the monatomic hydrogen. Notably, the formation mechanism of free electrons can be effectively explained by the finite-depth potential wells model. Intriguingly, this H-molecular-type hydride can downgrade the required pressure to 80 gigapascal while maintaining a high of 84 kelvin, well above the liquid-nitrogen temperature. Our study has established a high-temperature superconducting paradigm and opened the prospect for achieving high- superconductors in H-molecular-type hydrides at low pressure.

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Superconducting dense lithium-based germanides with electride states

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Physical Review B 2024年第14期110卷 144523页

作者： Qianyi Wang Jiahui Wei Ting Zhong Jiance Sun Bo Gao Li Zhu Hanyu Liu Shoutao Zhang Key Laboratory of UV-Emitting Materials and Technology of Ministry of Education School of Physics College of Materials Science and Engineering Department of Physics Key Laboratory of Material Simulation Methods and Software of Ministry of Education and State Key Laboratory of Superhard Materials College of Physics

Lithium-based electrides with interstitial anionic electrons (IAEs) have recently garnered a great deal of attention, since these materials were found to host intriguing properties such as multiple IAE arrangements and potential superconductivity. In this study, we here conducted comprehensive simulations on the pressure-induced stable Li-abundant germanides leveraging the advanced first-principles structure predictions. As a consequence, our simulations identified several metallic Li-Ge electride phases with robust stability, i.e., Li5Ge, Li6Ge, Li7Ge, Li8Ge, and Li10Ge. Strikingly, the evolution from connected one-dimensional (1D) to zero-dimensional (0D) electride states of Li5Ge was identified concurrent with an orthorhombic Cmcm to triclinic C2/c phase transition on account of compression-induced volume reduction, whereas Li10Ge possesses the unusual coexistent 0D and 1D IAEs. Electron-phonon coupling (EPC) calculations uncover that the superconductivity of Cmcm Li5Ge is superior to that of C2/c Li5Ge at 50 GPa, which is due to the larger EPC strength, higher density of states at the Fermi level, and more pronounced softened phonon modes of Cmcm Li5Ge. Remarkably, Li10Ge was calculated to have the highest superconducting critical temperature (Tc) of 8.5 K below 50 GPa compared to other lithium-carbon family electrides, which is ascribed to the fact that the Li 2p electron states near the Fermi energy are strongly coupled with phonon modes associated with the vibrations of Li atoms. Our findings provide insights into lithium-bearing electride systems with implications for the pursuit of distinguished electride superconductors.

关键词： Electronic structure Pressure effects Structural properties Superconductors Density functional calculations First-principles calculations

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Accelerating ab initio real-space electronic structure calculations for low-dimensional materials using an atom-sphere grid truncation method

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Physical Review B 2024年第15期110卷 155157页

作者： Lantian Xue Qiang Xu Cheng Ma Wenhui Mi Yanchao Wang Yu Xie Yanming Ma Key Laboratory of Material Simulation Methods & Software of Ministry of Education College of Physics State Key Lab of Superhard Materials College of Physics International Center of Future Science Key Laboratory of Physics and Technology for Advanced Batteries of Ministry of Education College of Physics

In recent decades, the real-space finite-difference implementations of Kohn–Sham density functional theory have exhibited substantial improvements in computational efficiency for large-scale systems. However, the substantial memory consumption arising from the numerous grid points has begun to limit the widespread adoption of this method. In this study, a general method is presented—applicable to both periodic and Dirichlet boundary conditions—to reduce the number of real-space grids. This approach introduces a truncation of the real-space grids based on atomic positions, which reduces memory requirements and enables a more efficient real-space scheme tailored for simulating low-dimensional and porous materials with uneven spatial distributions. By testing the method on zero-dimensional clusters, one-dimensional tubes, two-dimensional clusters adsorbed on graphene, and three-dimensional metal-organic framework materials, a 30–73% reduction in grid points and a 36–71% reduction in computational time per step are observed for simulations with a 2 meV/atom energy difference.

关键词： Electronic structure Density functional theory development First-principles calculations Numerical techniques

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Bending analysis of magnetoelectroelastic nanoplates resting on Pasternak elastic foundation based on nonlocal theory

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Applied Mathematics and Mechanics(English Edition) 2020年第12期41卷 1769-1786页

作者： Wenjie FENG ZhenYAN JiLIN CZZHANG Department of Engineering Mechanics Shijiazhuang Tiedao UniversityShijiazhuang 050043China Hebei Key Laboratory of Smart Material and Structure Mechanics Shijiazhuang Tiedao UniversityShijiazhuang 050043China Department of Civil Engineering University of SiegenSiegen D-57068Germany China State Key Laboratory of Hydrology-Water Resources and Hydraulic Engineering International Center for Simulation Software in Engineering and SciencesCollege of Mechanics and MaterialsHohai UniversityNanjing 211100China

Based on the nonlocal theory and Mindlin plate theory,the governing equations(i.e.,a system of partial differential equations(PDEs)for bending problem)of magnetoelectroelastic(MEE)nanoplates resting on the Pasternak elastic foundation are first derived by the variational *** polynomial particular solutions corresponding to the established model are then obtained and further employed as basis functions with the method of particular solutions(MPS)to solve the governing equations *** is confirmed that for the present bending model,the new solution strategy possesses more general applicability and superior flexibility in the selection of collocation *** effects of different boundary conditions,applied loads,and geometrical shapes on the bending properties of MEE nanoplates are evaluated by using the developed *** important conclusions are drawn,which should be helpful for the design and applications of electromagnetic nanoplate structures.

关键词： magnetoelectroelastic(MEE)nanoplate bending nonlocal theory Mindlin plate theory method of particular solution(MPS) polynomial basis function

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Predicting superconductivity near 70 K in 1166-type boron-carbon clathrates at ambient pressure

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Physical Review B 2024年第5期109卷 054505-054505页

作者： Qingzhuo Duan Lihui Zhan Junyu Shen Xin Zhong Cheng Lu School of Mathematics and Physics China University of Geosciences (Wuhan) Wuhan 430074 China Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun 130012 China

The search for a novel superconductor exhibiting a high critical temperature (high Tc) or even near room temperature at an accessible synthetic pressure is a persistent objective for both experimental and theoretical physicists. Here, we conduct a systematic high-throughput structure search on boron-carbon clathrates at ambient pressure and uncover two stable 1166-type superconductors, RbYbB6C6 and RbBaB6C6, both exhibiting maximum Tc∼70 K. The high-Tc superconductivity in 1166-type superconductors is attributed to two key factors: an enhanced density of states at the Fermi level and the strong B-C covalent framework in boron-carbon clathrates, which enhance the electron-phonon coupling and facilitate superconductivity at temperatures near the boiling point of liquid nitrogen. These results provide a significant advancement in understanding the underlying mechanisms of superconductivity in 1166-type boron-carbon based superconductors and offer valuable avenues for the design and synthesis of advanced high-temperature superconductors at ambient conditions.

关键词： Spin-phonon coupling Superconductivity High-temperature superconductors First-principles calculations

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Ultrahigh-pressure crystallographic passage towards metallic hydrogen

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Nature 2025年 1-6页

作者： Cheng Ji Bing Li Yongsheng Zhao Yang Gao Junyue Wang Yang Ding Wenge Yang Ho-Kwang Mao Jie Luo Yuan Liu Hanyu Liu Yanming Ma Konstantin Glazyrin Alexander Björling Lucas A. B. Marçal Maik Kahnt Sebastian Kalbfleisch Wenjun Liu Wendy L. Mao Center for High Pressure Science and Technology Advanced Research Beijing People’s Republic of China Shanghai Key Laboratory of Material Frontiers Research in Extreme Environments Shanghai Advanced Research in Physical Sciences Shanghai People’s Republic of China Deutsches Elektronen-Synchrotron Hamburg Germany Key Laboratory of Material Simulation Methods and Software of Ministry of Education College of Physics Jilin University Changchun People’s Republic of China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun People’s Republic of China International Center of Future Science Jilin University Changchun People’s Republic of China MAX IV Laboratory Lund University Lund Sweden Brazilian Synchrotron Light Laboratory Brazilian Center for Research in Energy and Materials Campinas Brazil Advanced Photon Source Argonne National Laboratory Argonne IL USA Department of Earth and Planetary Sciences Stanford University Stanford CA USA Stanford Institute for Materials and Energy Sciences SLAC National Accelerator Laboratory Menlo Park CA USA

The structural evolution of molecular hydrogen H2under multi-megabar compression and its relation to atomic metallic hydrogen is a key unsolved problem in condensed-matter physics. Although dozens of crystal structures have been proposed by theory1,2,3,4, only one, the simple hexagonal-close-packed (hcp) structure of only spherical disordered H2, has been previously confirmed in experiments5. Through advancing nano-focused synchrotron X-ray probes, here we report the observation of the transition fromhcpH2to a post-hcpstructure with a six-fold larger supercell at pressures above 212 GPa, indicating the change of spherical H2to various ordered configurations. Theoretical calculations based on our XRD results found a time-averaged structure model in the space group\(P\bar{6}2c\)with alternating layers of spherically disordered H2and new graphene-like layers consisting of H2trimers (H6) formed by the association of three H2molecules. This supercell has not been reported by any previous theoretical study for the post-hcpphase, but is close to a number of theoretical models with mixed-layer structures. The evidence of a structural transition beyondhcpestablishes the trend of H2molecular association towards polymerization at extreme pressures, giving clues about the nature of the molecular-to-atomic transition of metallic hydrogen. Considering the spectroscopic behaviours that show strong vibrational and bending peaks of H2up to 400 GPa, it would be prudent to speculate the continuation of hydrogen molecular polymerization up to its metallization.

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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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Conditional Generative Modeling for Amorphous Multi-Element materials

arXiv

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arXiv 2025年

作者： Li, Honglin Liu, Chuhao Guo, Yongfeng Luo, Xiaoshan Chen, Yijie Liu, Guangsheng Li, Yu Wang, Ruoyu Wang, Zhenyu Wu, Jianzhuo Ma, Cheng Xie, Zhuohang Lv, Jian Ding, Yufei Zhang, Huabin Luo, Jian Zhong, Zhicheng Li, Mufan Wang, Yanchao Li, Wan-Lu Key Laboratory of Material Simulation Methods and Software Ministry of Education College of Physics Jilin University Changchun China Aiiso Yufeng Li Family Department of Chemical and Nano Engineering University of California La Jolla San DiegoCA United States Institute of Molecular Engineering Plus College of Chemistry Fuzhou University Fuzhou China College of Chemistry and Molecular Engineering Peking University Beijing China School of Physics Nankai University Tianjin China Institute of Modern Physics Fudan University Shanghai China Program in Materials Science and Engineering University of California La Jolla San DiegoCA United States School of Artificial Intelligence and Data Science University of Science and Technology of China Hefei230026 China Suzhou Institute for Advanced Research University of Science and Technology of China Suzhou215123 China International Center of Future Science Jilin University Changchun China Department of Computer Science and Engineering University of California La Jolla San DiegoCA United States Center for Renewable Energy and Storage Technologies Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia Suzhou Lab Suzhou215123 China

Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space. Traditional modeling struggles to capture the intricate short-range order that dictates their stability and functionality. We here introduce ApolloX, a pioneering predictive framework for amorphous multi-element materials, establishing a new paradigm by integrating physics-informed generative modeling with particle swarm optimization, using chemical short-range order as an explicit constraint. By systematically navigating the disordered energy landscape, ApolloX enables the targeted design of thermodynamically stable amorphous configurations. It accurately predicts atomic-scale arrangements, including composition-driven metal clustering and amorphization trends, which are well-validated by experiments, while also guiding synthesis by leveraging sluggish diffusion to control elemental distribution and disorder. The resulting structural evolution, governed by composition, directly impacts catalytic performance, leading to improved activity and stability with increasing amorphization. This predictive-experimental synergy transforms the discovery of amorphous materials, unlocking new frontiers in catalysis, energy storage, and functional disordered systems. Copyright © 2025, The Authors. All rights reserved.

关键词： Amorphization

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Discovery of quasi-six-coordinated layered phase of PBr3 at high temperature and pressure

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Physical Review Research 2023年第3期5卷 033164-033164页

作者： Jinqun Cai Siyu Liu Wencheng Lu Yunqi Ji Kun Hao Xingxing Zhao Ping Ning Guangtao Liu Hongbo Wang Mi Zhou Key Laboratory of Material Simulation Methods & Software of Ministry of Education and State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun 130012 China International Center of Future Science Jilin University Changchun 130012 China

Layered trihalides, mainly formed by metal elements and halogens, are promising candidates for spintronic devices and van der Waals heterostructures, but are rarely found in nonmetal halides. Motivated by the purpose of searching for the compelling layered configuration in a covalent system, we performed systemically high-pressure experiments to explore the crystal structures in typical PBr3 with diamond anvil cell technique. At room temperature, PBr3 crystallizes into a molecular crystal with orthorhombic symmetry above 0.9 GPa and is found to persist up to at least 43.9 GPa as confirmed by in situ Raman and x-ray diffraction measurements. Strikingly, a novel layered phase with a space group P21/c is observed at ∼27.0GPa and ∼1800 K, which is characterized by quasi-six-coordination of P atoms with nearby Br atoms. In addition, first-principles calculations indicate that the unusual coordination of the P atom in P21/c phase is highly correlated with the pressure-induced generation of pnictogen bonds. Our current findings not only expand the understanding of the phase diagram of PBr3, but also show an interesting transformation from molecular crystal to an extended layered phase achieved in a broad range of nonmetal trihalides.

关键词： High-pressure studies Crystal structures Layered semiconductors Molecular solids First-principles calculations Optical spectroscopy X-ray diffraction

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