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Conditional Generative Modeling for Amorphous Multi-Element Materials

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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

Atomic structures and electronic properties of Cr-doped ZnO(1010)surfaces

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Chinese Journal of Catalysis 2021年第6期42卷 971-979页

作者： Wugen Huang Jun Cai Jun Hu Junfa Zhu Fan Yang Xinhe Bao State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina University of Chinese Academy of Sciences Beijing 100049China School of Physical Science and Technology ShanghaiTech UniversityShanghai 201210China National Synchrotron Radiation Laboratory University of Science and Technology of ChinaHefei 230029AnhuiChina

An integrated approach combining scanning tunneling microscopy(STM)and X-ray photoelectron spectroscopy(XPS)is used to investigate the atomic structures and electronic properties of Cr-doped ZnO(1010)*** deposited at 300 K,Cr at low surface coverage(<0.1 ML)appeared either as isolated atoms on the surface terrace of ZnO(1010)or substituting Zn atoms in the ZnO *** structural models could be identified from atomic-resolution STM images and their oxidation states were found as Cr^(3+)based on XPS *** islands nucleated at step edges along the[0001]direction could also be observed during the initial growth of Cr at 300 K and were assigned as Cr *** density of Cr islands as well as their average size increased with the increasing of Cr surface *** treatments at above 600 K could facilitate the decomposition of Cr islands and the re-dispersion of Cr atoms into the ZnO lattice,indicating a strong interaction between Cr and *** adsorption of CO at 78 K showed no preferential adsorption at Cr^(3+)sites embedded in the surface lattice of ***,the re-dispersion of Cr atoms into the ZnO bulk at above 600 K could induce a significant upward band bending,causing a negative shift of core level XPS peaks of Zn 2p and O 1s by~0.5–0.7 *** study has thus constructed a model catalyst for Cr-doped ZnO and provided atomic insight for understanding ZnO-based catalysts.

关键词： ZnO Cr/ZnO(1010)catalyst CO adsorption Scanning tunneling microscopy X-ray photoelectron spectroscopy

High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight

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science Bulletin 2021年第2期66卷 111-119,M0003页

作者： Wei Hu Xinming Qin Qingcai Jiang Junshi Chen Hong An Weile Jia Fang Li Xin Liu Dexun Chen Fangfang Liu Yuwen Zhao Jinlong Yang Hefei National Laboratory for Physical Sciences at the Microscale Department of Chemical Physicsand Synergetic Innovation Center of Quantum Information and Quantum PhysicsUniversity of Science and Technology of ChinaHefei 230026China School of Computer Science and Technology University of Science and Technology of ChinaHefei 230026China Department of Mathematics University of CaliforniaBerkeleyCA 94720USA National Supercomputing Center Wuxi 214072China Institute of Software Chinese Academy of Sciences Beijing 100190China.

High performance computing(HPC)is a powerful tool to accelerate the Kohn–Sham density functional theory(KS-DFT)calculations on modern heterogeneous ***,we describe a massively parallel implementation of discontinuous Galerkin density functional theory(DGDFT)method on the Sunway Taihu Light *** DGDFT method uses the adaptive local basis(ALB)functions generated on-the-fly during the self-consistent field(SCF)iteration to solve the KS equations with high precision comparable to plane-wave basis *** particular,the DGDFT method adopts a two-level parallelization strategy that deals with various types of data distribution,task scheduling,and data communication schemes,and combines with the master–slave multi-thread heterogeneous parallelism of SW26010 processor,resulting in large-scale HPC KS-DFT calculations on the Sunway Taihu Light *** show that the DGDFT method can scale up to 8,519,680 processing cores(131,072 core groups)on the Sunway Taihu Light supercomputer for studying the electronic structures of twodimensional(2 D)metallic graphene systems that contain tens of thousands of carbon atoms.

关键词： Density functional theory Tens of thousands of atoms High performance computing Sunway TaihuLight

SGOOP-d: Estimating kinetic distances and reaction coordinate dimensionality for rare event systems from biased/unbiased simulations

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arXiv 2021年

作者： Tsai, Sun-Ting Smith, Zachary Tiwary, Pratyush Department of Physics Institute for Physical Science and Technology University of Maryland College Park20742 United States Biophysics Program Institute for Physical Science and Technology University of Maryland College Park20742 United States Department of Chemistry and Biochemistry Institute for Physical Science and Technology University of Maryland College Park20742 United States

Understanding kinetics including reaction pathways and associated transition rates is an important yet difficult problem in numerous chemical and biological systems especially in situations with multiple competing pathways. When these high-dimensional systems are projected on low-dimensional coordinates, which are often needed for enhanced sampling or for interpretation of simulations and experiments, one can end up losing the kinetic connectivity of the underlying high-dimensional landscape. Thus in the low-dimensional projection metastable states might appear closer or further than they actually are. To deal with this issue, in this work we develop a formalism that learns a multi-dimensional yet minimally complex reaction coordinate (RC) for generic high-dimensional systems. When projected along this RC, all possible kinetically relevant pathways can be demarcated and the true high-dimensional connectivity is maintained. One of the defining attributes of our method lies in that it can work on long unbiased simulations as well as biased simulations often needed for rare event systems. We demonstrate the utility of the method by studying a range of model systems including conformational transitions in a small peptide Ace-Ala3-Nme, where we show how two-dimensional and three-dimensional reaction coordinate found by our previously published spectral gap optimization method "SGOOP" [P. Tiwary and B. J. Berne, Proc. Natl. Acad. Sci. 113, 2839 (2016)] can capture the kinetics for 23 and all 28 out of the 28 dominant state-to-state transitions respectively. Copyright © 2021, The Authors. All rights reserved.

关键词： Kinetics

Single Pair of Weyl Points in Nonmagnetic Crystals

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arXiv 2022年

作者： Wang, Xiaotian Zhou, Feng Zhang, Zeying Wu, Weikang Yu, Zhi-Ming Yang, Shengyuan A. School of Physical Science and Technology Southwest University Chongqing400715 China College of Mathematics and Physics Beijing University of Chemical Technology Beijing100029 China Research Laboratory for Quantum Materials Singapore University of Technology and Design Singapore487372 Singapore School of Physics Beijing Institute of Technology Beijing100081 China Beijing Key Lab of Nanophotonics & Ultrafine Optoelectronic Systems School of Physics Beijing Institute of Technology Beijing100081 China

Topological semimetal states having the minimal number, i.e., only a single pair, of Weyl points are desirable for the study of effects associated with chiral topological charges. So far, the search for such states is focused on magnetic spinful systems. Here, we find that nonmagnetic spinless systems can host a class of single-pair-Weyl-point (SP-WP) states, where the two Weyl points are located at two high-symmetry time-reversal-invariant momenta. We identify 38 candidate space groups that host such states, and we show that the chiral charge of each Weyl point in the SP-WP state must be an even integer. Besides achieving the minimal number, Weyl points in SP-WP states are far separated in momentum space, making the physics of each individual point better exposed. The large separation combined with the even topological charge lead to extended surface Fermi loops with a non-contractible winding topology on the surface Brillouin zone torus, distinct from conventional Weyl semimetals. We confirm our proposal in the phonon spectra of two concrete materials TlBO2 and KNiIO6. Our finding applies to a wide range of systems, including electronic, phononic, and various artificial systems. It offers a new direction for the search of ideal platforms to study chiral particles. © 2022, CC BY.

关键词： Topology

ZIF-L membrane with a membrane-interlocked-support composite architecture for H/CO separation

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science Bulletin 2021年第18期66卷 1869-1876,M0003,M0004页

作者： Kun Yang Sulei Hu Yujie Ban Yingwu Zhou Na Cao Meng Zhao Yifei Xiao Weixue Li Weishen Yang State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China Hefei National Laboratory for Physical Sciences at the Microscale University of Science and Technology of ChinaHefei 230026China University of Chinese Academy of Sciences Beijing 100039China Department of Chemical Physics School of Chemistry and Materials ScienceiCHeMChinese Academy of SciencesExcellence Center for NanoscienceUniversity of Science and Technology of ChinaHefei 230026China Dalian National Laboratory for Clean Energy Dalian 116023China

Metal–organic framework(MOF)membranes hold great promise in energy-efficient chemical *** outstanding challenges of the microstructural design stem from(1)thinning of membranes to immensely reduce the mass-transfer resistance(for high permeances);(2)tuning of orientation to optimize the selective transport of gas molecules,and(3)reinforcement of intercrystalline structure to subside leakage through defective gaps(for high selectivity).Here,we propose the ZIF-L membrane that is completely confined into the voids of the alumina support through an interfacial assembly process,producing an appealing membrane-interlocked-support(MIS)composite architecture that meets the requirements of the microstructural design of MOF ***,the membranes show average H2 permeances of above 4000 GPU and H_(2)/CO_(2) separation factor(SF)of above 200,representing record-high separation performances of ZIF-L membranes and falling into the industrial target zone(H_(2) permeance>1000 GPU and H_(2)/CO_(2) SF>60).Furthermore,the ZIF-L membrane possessing the MIS composite architecture that is established with alumina particles as scaffolds shows mechanical stability,scraped repeatedly by a piece of silicon rubber causing no selectivity loss.

关键词： MOF membranes Membrane-interlocked-support composite architecture H_(2)/CO_(2)separation Interfacial assembly

Spin-neutral tunneling anomalous Hall effect

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physical Review B 2022年第18期106卷 L180404-L180404页

作者： Ding-Fu Shao Shu-Hui Zhang Rui-Chun Xiao Zi-An Wang W. J. Lu Y. P. Sun Evgeny Y. Tsymbal Key Laboratory of Materials Physics Institute of Solid State Physics HFIPS Chinese Academy of Sciences Hefei 230031 China College of Mathematics and Physics Beijing University of Chemical Technology Beijing 100029 China Institute of Physical Science and Information Technology Anhui University Hefei 230601 China University of Science and Technology of China Hefei 230026 China High Magnetic Field Laboratory HFIPS Chinese Academy of Sciences Hefei 230031 China Collaborative Innovation Center of Microstructures Nanjing University Nanjing 210093 China Department of Physics and Astronomy & Nebraska Center for Materials and Nanoscience University of Nebraska Lincoln Nebraska 68588-0299 USA

The anomalous Hall effect (AHE) is a fundamental spin-dependent transport property that is widely used in spintronics. It is generally expected that currents carrying net spin polarization are required to drive the AHE. Here, we demonstrate that, in contrast to this common expectation, a spin-neutral tunneling AHE (TAHE), i.e., a TAHE driven by spin-neutral currents, can be realized in an antiferromagnetic (AFM) tunnel junction where an AFM electrode with a non-spin-degenerate Fermi surface and a normal metal electrode are separated by a nonmagnetic barrier with strong spin-orbit coupling (SOC). The symmetry mismatch between the AFM electrode and the SOC barrier results in an asymmetric spin-dependent momentum filtering of the spin-neutral longitudinal current generating the transverse Hall current in each electrode. We predict a sizable spin-neutral TAHE in an AFM tunnel junction with a RuO2-type AFM electrode and a SnTe-type SOC barrier and show that the Hall currents are reversible by the Néel vector switching. With the Hall angle being comparable with that in conventional AHE bulk materials, the predicted spin-neutral TAHE can be used for the Néel vector detection in AFM spintronics.

关键词： Anomalous Hall effect Antiferromagnetism Spin-orbit coupling Spintronics Antiferromagnets Tunnel junctions

Robust retrieval of dynamic sequences through interaction modulation

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arXiv 2022年

作者： Herron, Lukas Sartori, Pablo Xue, BingKan Biophysics Program Institute for Physical Science and Technology University of Maryland College ParkMD United States Instituto Gulbenkian de Ciência Oeiras Portugal Department of Physics University of Florida GainesvilleFL United States

Many biological systems dynamically rearrange their components through a sequence of configurations in order to perform their functions. Such dynamic processes have been studied using network models that sequentially retrieve a set of stored patterns. Previous models of sequential retrieval belong to a general class in which the components of the system are controlled by a feedback ("input modulation"). In contrast, we introduce a new class of models in which the feedback modifies the interactions among the components ("interaction modulation"). We show that interaction modulation models are not only capable of retrieving dynamic sequences, but they do so more robustly than input modulation models. In particular, we find that modulation of symmetric interactions allows retrieval of patterns with different activity levels and has a much larger dynamic capacity. Our results suggest that interaction modulation may be a common principle underlying biological systems that show complex collective dynamics. © 2022, CC BY.

关键词： Feedback

Engineering nanointerface of molybdenum-based heterostructures to boost the electrocatalytic hydrogen evolution reaction

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Journal of Energy Chemistry 2021年第7期30卷 370-376页

作者： Tong Liu Shuqing Zhou Jing Qi Kaiwen Wang Lirong Zheng Qingming Huang Tianhua Zhou Jian Zhang State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002FujianChina School of Physical Science and Technology ShanghaiTech UniversityShanghai 201210China Key Laboratory of Applied Surface and Colloid Chemistry Ministry of EducationSchool of Chemistry and Chemical EngineeringShaanxi Normal UniversityXi’an 710000ShaanxiChina Beijing Key Laboratory and Institute of Microstructure and Property of Advanced Materials Beijing University of TechnologyBeijing 100124China Beijing Synchrotron Radiation Facility(BSRF) Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China Testing Center Fuzhou UniversityFuzhou 350116FujianChina

Rational heterostructure-design in electrocatalysts represents a promising approach toward high performance in the electrocatalytic hydrogen evolution reaction(HER).In specific,optimizing the H adsorption behavior at the surface/interface of heterostructure is of key importance to improve the catalytic ***,we demonstrate the construction of a heterostructure from a well-defined oxygenbridged Co/Mo heterometallic zeolitic imidazolate framework(MOZ) as an efficient electrocatalyst for *** optimized hybrid exhibits high catalytic activity and stability in electrolytes with a wide pH *** XPS,XAS and theoretical studies reveal that the regulation of metal species can tailor the lattice of Mo_(2)C within the hybrid and induce the formation of defect sites,which could not only induce surface charge transfer between the atoms and provide an additional active site,but also affect the H adsorption behavior at the interface of a *** work provides an effective strategy to design a heterostructure with tailored active sites for energy conversion.

关键词： Electrocatalysis Metal-organic framework Water splitting Heterostructure