npj Computational Materials最新文献_第6页

An unsupervised machine learning based approach to identify efficient spin-orbit torque materials 基于无监督机器学习的高效自旋轨道转矩材料识别方法

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-06-03 DOI: 10.1038/s41524-025-01626-1

Shehrin Sayed, Hannah Calzi Kleidermacher, Giulianna Hashemi-Asasi, Cheng-Hsiang Hsu, Sayeef Salahuddin

{"title":"An unsupervised machine learning based approach to identify efficient spin-orbit torque materials","authors":"Shehrin Sayed, Hannah Calzi Kleidermacher, Giulianna Hashemi-Asasi, Cheng-Hsiang Hsu, Sayeef Salahuddin","doi":"10.1038/s41524-025-01626-1","DOIUrl":"https://doi.org/10.1038/s41524-025-01626-1","url":null,"abstract":"Materials with large spin–orbit torque (SOT) hold considerable significance for many spintronic applications because of their potential for energy-efficient magnetization switching. Unfortunately, most of the existing materials exhibit an SOT efficiency factor that is much less than unity, requiring a large current for magnetization switching. The search for new materials that can exhibit an SOT efficiency much greater than unity is a topic of active research, and only a few such materials have been identified using conventional approaches. In this paper, we present a machine learning-based approach using a word embedding model that can identify new results by deciphering non-trivial correlations among various items in a specialized scientific text corpus. We show that such a model can be used to identify materials likely to exhibit high SOT and rank them according to their expected SOT strengths. The model captured the essential spintronics knowledge embedded in scientific abstracts within various materials science, physics, and engineering journals and identified 97 new materials to exhibit high SOT. Among them, 16 candidate materials are expected to exhibit an SOT efficiency greater than unity, and one of them has recently been confirmed with experiments with quantitative agreement with the model prediction.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"26 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144211374","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhanced long-range quadrupole effects in 2D MSi2N4: impacts on electric and thermal transport 二维MSi2N4中增强的远程四极效应：对电和热输运的影响

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-06-03 DOI: 10.1038/s41524-025-01672-9

Juan Zhang, Jiayi Gong, Hongyu Chen, Lei Peng, Hezhu Shao, Yan Cen, Jun Zhuang, Heyuan Zhu, Jinjian Zhou, Hao Zhang

{"title":"Enhanced long-range quadrupole effects in 2D MSi2N4: impacts on electric and thermal transport","authors":"Juan Zhang, Jiayi Gong, Hongyu Chen, Lei Peng, Hezhu Shao, Yan Cen, Jun Zhuang, Heyuan Zhu, Jinjian Zhou, Hao Zhang","doi":"10.1038/s41524-025-01672-9","DOIUrl":"https://doi.org/10.1038/s41524-025-01672-9","url":null,"abstract":"Long-range higher-order multipolar electron–phonon (e-ph) interactions beyond the dipole-like Fröhlich interactions have long been neglected in the description of various physical properties. Here we demonstrate the contribution from quadrupole effect to the electric and thermal transport properties of monolayer MSi2N4 (M = Mo/W) systems. The quadrupole effect reduces the electron and hole mobilities at 300 K by 25.4%, 12.8% for MoSi2N4, and by 19.2%, 52.3% for WSi2N4, respectively. For n- and p-type monolayers with modest dopings by fixing the carrier concentration to 1.0 × 1014 cm−2, the dipole-like e-ph interaction decreases the three-phonon-limited lattice thermal conductivities κl by 17.9% and 43.5% for monolayer MoSi2N4 and WSi2N4, respectively. However, further considerations of quadrupole e-ph interaction shrink such reductions of three-phonon-limited κl to only 3.6% and 2.4%, respectively due to the cancellation effects. Our results highlight the potential of MSi2N4 monolayers as promising candidates for advanced micro-electronic applications.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"36 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144202165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach 用杂化GNN/DFT方法发现化学修饰的高硼化钨

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-06-02 DOI: 10.1038/s41524-025-01628-z

Nikita A. Matsokin, Roman A. Eremin, Anastasia A. Kuznetsova, Innokentiy S. Humonen, Aliaksei V. Krautsou, Vladimir D. Lazarev, Yuliya Z. Vassilyeva, Alexander Ya. Pak, Semen A. Budennyy, Alexander G. Kvashnin, Andrei A. Osiptsov

{"title":"Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach","authors":"Nikita A. Matsokin, Roman A. Eremin, Anastasia A. Kuznetsova, Innokentiy S. Humonen, Aliaksei V. Krautsou, Vladimir D. Lazarev, Yuliya Z. Vassilyeva, Alexander Ya. Pak, Semen A. Budennyy, Alexander G. Kvashnin, Andrei A. Osiptsov","doi":"10.1038/s41524-025-01628-z","DOIUrl":"https://doi.org/10.1038/s41524-025-01628-z","url":null,"abstract":"High-throughput search for new crystal structures is extensively assisted by data-driven solutions. Here we address their prospects for more narrowly focused applications in a data-efficient manner. To verify and experimentally validate the proposed approach, we consider the structure of higher tungsten borides, WB4.2, and eight metals as W substituents to set a search space comprising 375k+ inequivalent crystal structures for solid solutions. Their thermodynamic properties are predicted with errors of a few meV/atom using graph neural networks fine-tuned on the DFT-derived properties of ca. 200 entries. Among the substituents considered, Ta provides the widest range of predicted stable concentrations and leads to the most considerable changes in mechanical properties. The vacuumless arc plasma method is used to perform synthesis of higher tungsten borides with different concentrations of Ta. Vickers hardness of WB5-x samples with different Ta contents is measured, showing increase in hardness.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"1 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144193130","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantitative prediction of optical static refractive index in complex oxides 复合氧化物中光学静态折射率的定量预测

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-31 DOI: 10.1038/s41524-025-01648-9

Lan Yang, Xiao Zhou, Xudong Ni, Li Huang, Lianduan Zeng, Zhongyang Wang, Jun Song, Tongxiang Fan

引用次数: 0

Parameter efficient multi-model vision assistant for polymer solvation behaviour inference 聚合物溶剂化行为推理的参数高效多模型视觉辅助

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-31 DOI: 10.1038/s41524-025-01658-7

Zheng Jie Liew, Ziad Elkhaiary, Alexei A. Lapkin

{"title":"Parameter efficient multi-model vision assistant for polymer solvation behaviour inference","authors":"Zheng Jie Liew, Ziad Elkhaiary, Alexei A. Lapkin","doi":"10.1038/s41524-025-01658-7","DOIUrl":"https://doi.org/10.1038/s41524-025-01658-7","url":null,"abstract":"Polymer–solvent systems exhibit complex solvation behaviours encompassing a diverse range of phenomena, including swelling, gelation, and dispersion. Accurate interpretation is often hindered by subjectivity, particularly in manual rapid screening assessments. While computer vision models hold significant promise to replace the reliance on human evaluation for inference, their adoption is limited by the lack of domain-specific datasets tailored, in our case, to polymer–solvent systems. To bridge this gap, we conducted extensive screenings of polymers with diverse physical and chemical properties across various solvents, capturing solvation characteristics through images, videos, and image–text captions. This dataset informed the development of a multi-model vision assistant, integrating computer vision and vision-language approaches to autonomously detect, infer, and contextualise polymer–solvent interactions. The system combines a 2D-CNN module for static solvation state classification, a hybrid 2D/3D-CNN module to capture temporal dynamics, and a BLIP-2-based contextualisation module to generate descriptive captions for solvation behaviours, including vial orientation, solvent discolouration, and polymer interaction states. Computationally efficient, this vision assistant provides an accurate, objective, and scalable solution in interpreting solvation behaviours, fit for autonomous platforms and high-throughput workflows in material discovery and analysis.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"32 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144188880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Light-induced above-room-temperature Chern insulators in group-IV Xenes 光致室温以上的四组陈氏绝缘子

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-30 DOI: 10.1038/s41524-025-01662-x

Zhe Li, Haijun Cao, Sheng Meng

引用次数: 0

Human–AI collaboration for modeling heat conduction in nanostructures 纳米结构热传导建模的人机协作

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-28 DOI: 10.1038/s41524-025-01657-8

Wenyang Ding, Jiang Guo, Meng An, Koji Tsuda, Junichiro Shiomi

引用次数: 0

High-density natural active sites for efficient nitrogen reduction on Kagome surfaces promoted by flat bands 高密度的天然活性位点，在Kagome表面上通过平带促进氮的有效还原

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-28 DOI: 10.1038/s41524-025-01663-w

Yuyuan Huang, Yanru Chen, Shunhong Zhang, Zhenyu Zhang, Ping Cui

{"title":"High-density natural active sites for efficient nitrogen reduction on Kagome surfaces promoted by flat bands","authors":"Yuyuan Huang, Yanru Chen, Shunhong Zhang, Zhenyu Zhang, Ping Cui","doi":"10.1038/s41524-025-01663-w","DOIUrl":"https://doi.org/10.1038/s41524-025-01663-w","url":null,"abstract":"Recent studies have shown that single- or few-atom catalysts, with local states near the Fermi level, can promote nitrogen activation and the entire electrocatalytic nitrogen reduction reaction (eNRR) process, but are facing limitations in loading densities and stability. Here, we conceptualize that the Kagome metals featuring naturally abundant surface sites and flat bands are promising candidates to catalyze eNRR. Using first-principles calculations, we first show that the Kagome termination of the prototypical FeSn is accompanied by the presence of flat bands from the Fe-dz² and dxz/dyz orbitals, and the exposed surface can strongly chemisorb N2 with an adsorption energy of ~−0.7 eV. The limiting potential of 0.31 V indicates superior eNRR catalytic activity. The mutual independence between neighboring reactive sites also ensures an exceptionally high 25% atomic utilization within the Kagome layer, with each active site possessing high selectivity of eNRR. Our detailed analysis further reveals the critical role of the flat bands in boosting catalytic activity, which is also generalized to the isostructural CoSn and FeGe Kagome systems. Collectively, this work not only enhances the functionalities of Kagome materials for applications but also integrates flat band physics with single-atom catalysis, offering new opportunities in catalyst design.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"3 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144153418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Layered multiple scattering approach to Hard X-ray photoelectron diffraction: theory and application 硬x射线光电子衍射的分层多次散射方法：理论与应用

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-28 DOI: 10.1038/s41524-025-01653-y

Trung-Phuc Vo, Olena Tkach, Sylvain Tricot, Didier Sébilleau, Jürgen Braun, Aki Pulkkinen, Aimo Winkelmann, Olena Fedchenko, Yaryna Lytvynenko, Dmitry Vasilyev, Hans-Joachim Elmers, Gerd Schönhense, Ján Minár

{"title":"Layered multiple scattering approach to Hard X-ray photoelectron diffraction: theory and application","authors":"Trung-Phuc Vo, Olena Tkach, Sylvain Tricot, Didier Sébilleau, Jürgen Braun, Aki Pulkkinen, Aimo Winkelmann, Olena Fedchenko, Yaryna Lytvynenko, Dmitry Vasilyev, Hans-Joachim Elmers, Gerd Schönhense, Ján Minár","doi":"10.1038/s41524-025-01653-y","DOIUrl":"https://doi.org/10.1038/s41524-025-01653-y","url":null,"abstract":"Photoelectron diffraction (PED) is a powerful technique for resolving surface structures with sub-angstrom precision. At high photon energies, angle-resolved photoemission spectroscopy (ARPES) reveals PED effects, often challenged by small cross-sections, momentum transfer, and phonon scattering. X-ray PED (XPD) is not only an advantageous approach but also exhibits unexpected effects. We present a PED implementation for the spin-polarized relativistic Korringa-Kohn-Rostoker (SPRKKR) package to disentangle them, employing multiple scattering theory and a one-step photoemission model. Unlike conventional real-space approaches, our method uses a k-space formulation via the layer-KKR method, offering efficient and accurate calculations across a wide energy range (20-8000 eV) without angular momentum or cluster size convergence issues. Additionally, the alloy analogy model enables simulations of finite-temperature XPD and effects in soft/hard X-ray ARPES. Applications include modeling circular dichroism in angular distributions (CDAD) in core-level photoemission of Si(100) 2p and Ge(100) 3p, excited by 6000 eV photons with circular polarization.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"33 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144165157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Simulating the dynamics of NV− formation in diamond in the presence of carbon self-interstitials 模拟碳自间隙存在下金刚石中NV−形成的动力学

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-28 DOI: 10.1038/s41524-025-01605-6

Guangzhao Chen, Joseph C. A. Prentice, Jason M. Smith

引用次数: 0