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Conditional Generative Modeling for Amorphous Multi-Element materials

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arXiv

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

Explaining reaction coordinates of alanine dipeptide isomerization obtained from deep neural networks using Explainable Artificial Intelligence (XAI)

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arXiv

arXiv 2022年

作者： Kikutsuji, Takuma Mori, Yusuke Okazaki, Kei-Ichi Mori, Toshifumi Kim, Kang Matubayasi, Nobuyuki Division of Chemical Engineering Department of Materials Engineering Science Graduate School of Engineering Science Osaka University Osaka Toyonaka560-8531 Japan Research Center for Computational Science Institute for Molecular Science Aichi Okazaki444-8585 Japan The Graduate University for Advanced Studies Aichi Okazaki444-8585 Japan Institute for Materials Chemistry and Engineering Kyushu University Fukuoka Kasuga816-8580 Japan Interdisciplinary Graduate School of Engineering Sciences Kyushu University Fukuoka Kasuga816-8580 Japan

A method for obtaining appropriate reaction coordinates is required to identify transition states distinguishing product and reactant in complex molecular systems. Recently, abundant research has been devoted to obtaining reaction coordinates using artificial neural networks from deep learning literature, where many collective variables are typically utilized in the input layer. However, it is difficult to explain the details of which collective variables contribute to the predicted reaction coordinates owing to the complexity of the nonlinear functions in deep neural networks. To overcome this limitation, we used Explainable Artificial Intelligence (XAI) methods of the Local Interpretable Model-agnostic Explanation (LIME) and the game theory-based framework known as Shapley Additive exPlanations (SHAP). We demonstrated that XAI enables us to obtain the degree of contribution of each collective variable to reaction coordinates that is determined by nonlinear regressions with deep learning for the committor of the alanine dipeptide isomerization in vacuum. In particular, both LIME and SHAP provide important features to the predicted reaction coordinates, which are characterized by appropriate dihedral angles consistent with those previously reported from the committor test analysis. The present study offers an AI-aided framework to explain the appropriate reaction coordinates, which acquires considerable significance when the number of degrees of freedom increases. Copyright © 2022, The Authors. All rights reserved.

关键词： Deep neural networks

High-performance UV polarization sensitive photodetector for a graphene(2D)/GaN(3D) junction with a non-centrosymmetric electric field

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Photonics Research 2025年第6期13卷 1544-1553页

作者： Zou, Can Liu, Qing Zhang, Lu Tang, Xiao Li, Xiaohang Li, Shuti Gao, Fangliang Guangdong Engineering Research Center of Optoelectronic Functional Materials and Devices School of Electronic Science and Engineering School of Microelectronics South China Normal University Guangzhou510631 China Advanced Semiconductor Laboratory Electrical and Computer Engineering Program CEMSE Division King Abdullah University of Science and Technology Thuwal239556900 Saudi Arabia

This study pioneers a high-performance UV polarization-sensitive photodetector by ingeniously integrating non-centrosymmetric metal nanostructures into a graphene (Gr)∕Al2O3∕GaN heterojunction. Unlike conventional approaches constrained by graphene’s intrinsic isotropy or complex nanoscale patterning, our design introduces asymmetric metal architectures (E-/T-type) to artificially create directional anisotropy. These structures generate plasmon-enhanced localized electric fields that selectively amplify photogenerated carrier momentum under polarized UV light (325 nm), synergized with Fowler-Nordheim tunneling (FNT) across an atomically thin Al2O3 barrier. The result is a breakthrough in performance: a record anisotropy ratio of 115.5 (E-type, −2 V) and exceptional responsivity (97.7 A/W), surpassing existing graphene-based detectors by over an order of magnitude. Crucially, by systematically modulating metal geometry and density, we demonstrate a universal platform adaptable to diverse 2D/3D systems. This study provides a valuable reference for developing and practically applying photodetectors with higher anisotropy than ultraviolet polarization sensitivity. © 2025 Chinese Laser Press.

关键词： Nanoparticles

Sample Preconcentration Through Airjet-Induced Liquid Phase Enrichment

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SSRN 2023年

作者： Wang, Edward Laurent, Louise C. Hall, Drew A. Lo, Yu-Hwa Department of Aerospace and Mechanical Engineering Materials Science and Engineering Program University of California La Jolla San DiegoCA United States Sanford Consortium of Regenerative Medicine United States Department of Electrical and Computer Engineering University of California La Jolla San DiegoCA United States Department of Bioengineering

Sample preparation is essential for nucleic acid assays, affecting their sensitivity and reliability. However, this process often results in a significant loss or dilution of the analyte, which becomes a bottleneck that limits downstream assay performance, particularly for assays that accept a limited input sample volume. To overcome this challenge, we present an evaporative-based sample enrichment method that uses an airjet to concentrate analytes within a small, defined volume by reversing the coffee-ring effect. A small, concentrated sample can then be collected for analysis to increase the initial sample load. The effectiveness of the reported airjet enrichment was quantified using qPCR of λ-DNA, HeLa-S3 RNA, and heat-inactivated SARS-CoV-2 samples. Comparisons between airjet enrichment and conventional evaporative concentration methods demonstrated significant advantages of airjet enrichment, including the ability to concentrate a high percentage of analyte within a 1 µL volume. The enrichment method was then integrated and adapted for various fluid volumes commonly found in nucleic acid sample preparation procedures. Here, airjet enrichment reduced the overall [[EQUATION]] by an average of 9.27 cycles for each analyte, resulting in a 600-fold enrichment from the initial concentration. In addition, to perform selective enrichment and prevent salt-based interference in downstream analysis, PEG was added to reduce the co-enrichment of salt. These studies show how airjet enrichment technology can be easily integrated into existing laboratory protocols with minimal modification and significantly improve the performance of nucleic acid amplification assays. © 2023, The Authors. All rights reserved.

关键词： Biomolecules

Trace Libf4enabling Robust Lif-Rich Interphase for Durable Low-Temperature Lithium-Ion Pouch Cell

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SSRN 2024年

作者： Qin, Nan Chen, Jing Lu, Yanyan Li, Yifan Cai, Wenlong Li, Jiantao Zhang, Cunman Chen, Zonghai Zheng, Jim P. Jin, Liming Clean Energy Automotive Engineering Center School of Automotive Studies Tongji University 4800 Cao'an Road Shanghai201804 China Department of Advanced Energy Materials College of Materials Science and Engineering Sichuan University Sichuan Chengdu610064 China Chemical Sciences and Engineering Division Argonne National Laboratory LemontIL60439 United States Department of Electrical Engineering University at Buffalo The State University of New York BuffaloNY14260 United States Wuhan University of Technology China

Lithium-ion batteries with electrolytes containing lithium tetrafluoroborate (LiBF4) can effectively achieve large discharging capacity retention under low temperature;while accompanying rapid capacity decay hiders the commercialization because of poor film-forming ability of LiBF4, and the failure mechanism has yet to be clarified. Here, the impact of LiBF4 as a supplemental salt to LiPF6 is systematically investigated using a low-ethylene carbonate (EC)-content electrolytes, as long with low-melting-point co-solvent. It is found that rational adjusting the amount of LiBF4 could not only regulate the interactions of anions and solvents in Li+ solvation sheaths, but also tune the composition and morphology of solid electrolyte interphase (SEI). Noteworthily, electrolytes with trace amount of LiBF4 (0.05 M) shows synergetic interaction between PF6- and Li+ and also decreased interaction between EC and Li+, achieving a dense and LiF-rich SEI, which enables decreased solvent reduction, low resistance for Li+ diffusion in SEI and charge transfer processes. However, electrolytes with more than 0.1 M LiBF4 forms a less protective interface induced by aggressive BF4- decomposition, leading to a thick SEI from continually solvent decomposition. Subsequently, 200 mAh NMC532||Gr pouch cell with electrolytes containing trace LiBF4 achieves less gas generation during formation, low self-discharge, longevous cycling and higher low-temperature capacity, simultaneously. This work provides a new insight into utilizing trace LiBF4 for stable interface construction of durable low-temperature lithium-ion pouch cells. © 2024, The Authors. All rights reserved.

关键词： Lithium-ion batteries

Microstructural Evolution and Stability During Strain-Controlled Fatigue in a Multiphase Microalloyed Steel

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SSRN 2022年

作者： Shanmugam, Sankaran Madhavan, R. Suwas, Satyam Ray, R.K. Padmanabhan, K.A. Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai600036 India Center for Agile and Adaptive Additive Manufacturing University of North Texas DentonTX76205 United States Department of Materials Engineering Indian Institute of Science Bangalore560012 India Indian Institute of Engineering Science and Technology Shibpur Howrah711103 India Materials Science & Engineering Program Department of Mech. Eng. Anna University Chennai600025 India

Multiphase ferrite-bainite-martensite (F-B-M) microstructure processed through rolling and two-step cooling in a V-microalloyed steel exhibited excellent stability under strain-controlled fatigue. The steel exhibited a steady state response and even cyclic hardening up to a total strain amplitude of 0.6% and displayed a cyclic softening response at total strain amplitudes > 0.7%. To understand and determine the degradation mechanisms, a detailed transmission electron microscopic investigation was carried out in fatigue tested samples as a function of total strain amplitude. At low strain amplitudes ( © 2022, The Authors. All rights reserved.

关键词： Martensite

Room Temperature Super-Formability in Novel As-Cast High Entropy Alloy During Compressive Loading

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SSRN 2022年

作者： Dutta, A. Tung, S.Y. Gupta, S.K. Tsai, M.H. Nene, S.S. Advanced Materials Design and Processing Group Department of Metallurgical and Materials Engineering Indian Institute of Technology Jodhpur Jodhpur Rajasthan Karwar342030 India Department of Material Science and Engineering National Chung Hsing University Taichung City402 Taiwan Laboratory for Texture and Related Studies Department of Materials Engineering Indian Institute of Science Karnataka Bangalore560012 India

Conventional alloys show low compressive strength and strain accommodation due to their propensity for limited strengthening mechanisms and rapid compressive instability. High entropy alloys (HEA) may overcome this limitation by metastability engineering. Inspired by this, here we present a dual-phase Fe44Mn20Cr15Ni7.5Co6Si7.5 HEA (M-HEA) which showed maximum engineering strength of ~4.4 GPa at true compressive strain of ~220% (engineering strain of 90%) in as-cast condition owing to controlled hardening and sustained softening response during deformation. The controlled hardening phenomena (up to 60% strain) is attributed to transformation induced plasticity in γ phase and nano-twinning in untransformed γ phase. The sustained softening is a result of extensive strain accommodation by both g and β phases via dynamic recovery in γ phase and shearing of β phase during deformation. Hence, this super-formability in M-HEA makes it an excellent material for structural applications in comparison with other conventional alloys and HEAs. © 2022, The Authors. All rights reserved.

关键词： Compressive strength

Coherent X-ray Spectroscopy Elucidates Nanoscale Dynamics of Plasma-Enhanced Thin-Film Growth

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arXiv

arXiv 2023年

作者： Myint, Peco Woodward, Jeffrey M. Wang, Chenyu Zhang, Xiaozhi Wiegart, Lutz Fluerasu, Andrei Headrick, Randall L. Eddy, Charles R. Ludwig, Karl F. Department of Physics Division of Materials Science and Engineering Boston University BostonMA United States Electronics Science and Technology Division U.S. Naval Research Laboratory WashingtonDC United States Department of Physics and Materials Science Program University of Vermont Burlington United States National Synchrotron Light Source II Brookhaven National Laboratory Upton United States

Sophisticated thin film growth techniques increasingly rely on the addition of a plasma component to open or widen a processing window, particularly at low temperatures. However, the addition of the plasma into the growth environment also complicates the surface dynamical evolution. Taking advantage of continued increases in accelerator-based X-ray source brilliance, this real-time study uses X-ray Photon Correlation Spectroscopy (XPCS) to elucidate the nanoscale surface dynamics during Plasma-Enhanced Atomic Layer Deposition (PE-ALD) of an epitaxial indium nitride film. XPCS examines the evolution of the coherent X-ray scattering speckle pattern, which is a fingerprint of the unique sample microstructure at each moment in time. In PE-ALD, ultrathin films are synthesized from repeated cycles of alternating self-limited surface reactions induced by temporally-separated pulses of material precursor and plasma reactant, allowing the influence of each on the evolving morphology to be examined. During the heteroepitaxial 3D growth examined here, sudden changes in surface structure during initial film growth, consistent with numerous overlapping stress-relief events, are observed. When the film becomes continuous, the nanoscale surface morphology abruptly becomes long-lived with correlation time spanning the period of the experiment. Throughout the growth experiment, there is a consistent repeating pattern of correlations associated with the cyclic growth process, which is modeled as transitions between different surface states. The plasma exposure does not simply freeze in a structure that is then built upon in subsequent cycles, but rather there is considerable surface evolution during all phases of the growth cycle. © 2023, CC BY.

关键词： Ultrathin films

Fate of multipolar physics in 5d2 double perovskites

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Physical Review B 2023年第4期108卷 045149-045149页

作者： Ahmed Rayyan Xiaoyu Liu Hae-Young Kee Department of Physics University of Toronto Toronto Ontario Canada M5S 1A7 Department of Materials Science and Engineering University of Washington Seattle Washington 98195 USA CIFAR Program in Quantum Materials Canadian Institute for Advanced Research Toronto Ontario Canada M5G 1M1

In a cubic environment, the ground state of spin-orbit coupled 5d2 ions is a non-Kramers Eg doublet, which hosts quadrupole and octupole moments. A series of 5d2 osmium double perovskites Ba2MOsO6 (M=Mg, Ca, Zn, Cd) have recently been proposed to exhibit multipolar orders. We investigate the structural properties of these materials using ab initio calculations and find that the cubic structure is unstable for the Cd compound while the Mg, Ca, and Zn materials retain Fm3¯m symmetry. We show that Ba2CdOsO6 favors a rhombohedral R3¯ structure characterized by a−a−a− octahedral tiltings as indicated by unstable T1g phonon modes. Trigonal distortions split the excited T2g triplet into an Eg′ doublet and an Ag singlet, which may cross energy levels with the Eg doublet and suppress the multipolar physics. We find a window where Eg remains the lowest energy state under trigonal distortion, enabling the emergence of multipole phases in noncubic crystal environments.

关键词： Spin-orbit coupling Mott insulators Perovskites Crystal-field theory Density functional theory