npj Computational Materials最新文献_第2页

Multidimensional coherent spectroscopy of correlated lattice systems 相关晶格系统的多维相干光谱学

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-09 DOI: 10.1038/s41524-025-01619-0

Jiyu Chen, Philipp Werner

引用次数: 0

JAX-BTE: a GPU-accelerated differentiable solver for phonon Boltzmann transport equations JAX-BTE：声子玻尔兹曼输运方程的gpu加速可微求解器

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-09 DOI: 10.1038/s41524-025-01635-0

Wenjie Shang, Jiahang Zhou, J. P. Panda, Zhihao Xu, Yi Liu, Pan Du, Jian-Xun Wang, Tengfei Luo

引用次数: 0

Cartesian atomic moment machine learning interatomic potentials 笛卡尔原子矩机器学习原子间势

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-09 DOI: 10.1038/s41524-025-01623-4

Mingjian Wen, Wei-Fan Huang, Jin Dai, Santosh Adhikari

{"title":"Cartesian atomic moment machine learning interatomic potentials","authors":"Mingjian Wen, Wei-Fan Huang, Jin Dai, Santosh Adhikari","doi":"10.1038/s41524-025-01623-4","DOIUrl":"https://doi.org/10.1038/s41524-025-01623-4","url":null,"abstract":"Machine learning interatomic potentials (MLIPs) have substantially advanced atomistic simulations in materials science and chemistry by balancing accuracy and computational efficiency. While leading MLIPs rely on representing atomic environments using spherical tensors, Cartesian representations offer potential advantages in simplicity and efficiency. Here, we introduce the Cartesian Atomic Moment Potential (CAMP), an approach to building MLIPs entirely in Cartesian space. CAMP constructs atomic moment tensors from neighboring atoms and employs tensor products to incorporate higher body-order interactions, providing a complete description of local atomic environments. Integrated into a graph neural network (GNN) framework, CAMP enables physically motivated, systematically improvable potentials. The model demonstrates excellent performance across diverse systems, including periodic structures, small organic molecules, and two-dimensional materials, achieving accuracy, efficiency, and stability in molecular dynamics simulations that rival or surpass current leading models. CAMP provides a powerful tool for atomistic simulations to accelerate materials understanding and discovery.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"78 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930986","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

Machine learned potential for high-throughput phonon calculations of metal—organic frameworks 机器学习在金属有机框架高通量声子计算中的潜力

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-08 DOI: 10.1038/s41524-025-01611-8

Alin Marin Elena, Prathami Divakar Kamath, Théo Jaffrelot Inizan, Andrew S. Rosen, Federica Zanca, Kristin A. Persson

{"title":"Machine learned potential for high-throughput phonon calculations of metal—organic frameworks","authors":"Alin Marin Elena, Prathami Divakar Kamath, Théo Jaffrelot Inizan, Andrew S. Rosen, Federica Zanca, Kristin A. Persson","doi":"10.1038/s41524-025-01611-8","DOIUrl":"https://doi.org/10.1038/s41524-025-01611-8","url":null,"abstract":"Metal–organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and mechanical stability, remains challenging due to the large number of atoms per unit cell, making traditional Density Functional Theory (DFT) methods impractical for high-throughput screening. Recent advances in machine learning potentials have led to foundation atomistic models, such as MACE-MP-0, that accurately predict equilibrium structures but struggle with phonon properties of MOFs. In this work, we developed a workflow for computing phonons in MOFs within the quasi-harmonic approximation with a fine-tuned MACE model, MACE-MP-MOF0. The model was trained on a curated dataset of 127 representative and diverse MOFs. The fine-tuned MACE-MP-MOF0 improves the accuracy of phonon density of states and corrects the imaginary phonon modes of MACE-MP-0, enabling high-throughput phonon calculations with state-of-the-art precision. The model successfully predicts thermal expansion and bulk moduli in agreement with DFT and experimental data for several well-known MOFs. These results highlight the potential of MACE-MP-MOF0 in guiding MOF design for applications in energy storage and thermoelectrics.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"16 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143920512","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

Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure HfO2铁电体和电极/铁电/电极异质结构的极化开关

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-08 DOI: 10.1038/s41524-025-01633-2

Xinpeng Mu, Yao Wu, Binjian Zeng, Jie Jiang, Yichun Zhou, Lu Yin, Min Liao, Qiong Yang

{"title":"Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure","authors":"Xinpeng Mu, Yao Wu, Binjian Zeng, Jie Jiang, Yichun Zhou, Lu Yin, Min Liao, Qiong Yang","doi":"10.1038/s41524-025-01633-2","DOIUrl":"https://doi.org/10.1038/s41524-025-01633-2","url":null,"abstract":"HfO2-based ferroelectric films are of great potential for the application of non-volatile information storage. In this paper, to understand the polarization switching properties of ferroelectric HfO2, the 180° polarization switching of HfO2 film in the uniform polarization reversal and domain evolution are studied in both bulk form and Ni/HfO2/Ni heterostructure based on the climbing image nudged elastic band (CI-NEB) simulation. It is found that the polarization reversal pathway with O atoms not shifting through the Hf-atomic planes has higher domain nucleation energy barrier due to the induced high energy domain wall (DW) but lower DW migration energy barrier, which is contrary to the pathway with O atoms shifting through the Hf-atomic planes. However, the interface effect of heterostructure considerably lower the energy barrier for the latter pathway in both uniform polarization reversal and DW migration. This indicates that both types of pathways may be possible and synergistically determine the polarization switching mechanism of HfO2 ferroelectric.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"31 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143920513","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

Dzyaloshinskii–Moriya interaction manipulation in multiferroic Janus monolayers 多铁Janus单层中的Dzyaloshinskii-Moriya相互作用操纵

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-07 DOI: 10.1038/s41524-025-01585-7

Xuanyi Li, Zhiwen Wang, Zefeng Chen, Zhichao Yu, Changsong Xu

{"title":"Dzyaloshinskii–Moriya interaction manipulation in multiferroic Janus monolayers","authors":"Xuanyi Li, Zhiwen Wang, Zefeng Chen, Zhichao Yu, Changsong Xu","doi":"10.1038/s41524-025-01585-7","DOIUrl":"https://doi.org/10.1038/s41524-025-01585-7","url":null,"abstract":"The discovery of two-dimensional (2D) multiferroic materials leads to significant breakthroughs in condensed matter physics. However, the role of Dzyaloshinskii–Moriya interaction (DMI) in determining the magnetic and ferroelectric orderings of 2D multiferroics remains underexplored. In this study, we employ first-principles calculation methods to reveal the multiferroic nature of Janus NiXY monolayers (X, Y = I, Br, Cl). Our analyses demonstrate that, (i) Janus NiXY magnets exhibit a cycloid helical spin ground state propagating along the 〈110〉 direction, dominantly driven by intrinsic DMI; and (ii) macroscopic ferroelectric polarizations are intertwined with spin spiral orders, indicating their type-II multiferroicity. Notably, the inclination of the spin rotation plane directly correlates with the DMI strength, which suggests adjustable electric polarization when spin-spin interactions are modulated by external electrostatic fields. Therefore, our work not only indicates the DMI manipulation for tailoring magnetic and ferroelectric ground states but also highlights the intrinsic strong magnetoelectric coupling effects in multiferroic Janus materials.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"3 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143915607","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

Exhaustive screening of high-fold degenerate topological semimetal with chiral structure 具有手性结构的高折叠简并拓扑半金属的详尽筛选

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-05 DOI: 10.1038/s41524-025-01624-3

Yan Wang, Wenwen Yang, Wujun Shi, Wenjian Liu, Qiunan Xu

{"title":"Exhaustive screening of high-fold degenerate topological semimetal with chiral structure","authors":"Yan Wang, Wenwen Yang, Wujun Shi, Wenjian Liu, Qiunan Xu","doi":"10.1038/s41524-025-01624-3","DOIUrl":"https://doi.org/10.1038/s41524-025-01624-3","url":null,"abstract":"High-fold degenerate topological semimetals (TSMs) that can host fermions with high-fold degeneracy have attracted considerable interest recently, but not many topological materials have been verified. Among them, ones with chiral structure possessing larger topological charge and extremely long Fermi arcs bring about some special properties like topological catalysis. Here, based on high-throughput calculations and density functional theory, we have built a program to search high-fold degenerate fermions automatically. A database including 146 chiral high-fold degenerate TSMs with exotic fermions near the Fermi level is established and described in detail. It contains not only the well-known CoSi family of materials, but also a sight of new TSMs originating from 14 space groups. The high-fold degenerate points in chiral structures are three-, four-, or sixfold and exist at the high symmetry k-points. Moreover, these TSMs containing high-fold degenerate fermions can also host Weyl points in chiral structures, which can also be valuable for the achievement of quantum Hall effect, quantized circular photogalvanic effect, and so on.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"25 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143910704","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

Ab initio mechanisms and design principles for photodesorption from TiO2 TiO2光脱附的从头算机理和设计原理

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-05 DOI: 10.1038/s41524-025-01612-7

Aaron R. Altman, Felipe H. da Jornada

引用次数: 0

Unraveling charge effects on interface reactions and dendrite growth in lithium metal anode 解开电荷对锂金属阳极界面反应和枝晶生长的影响

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-05 DOI: 10.1038/s41524-025-01615-4

Genming Lai, Yunxing Zuo, Chi Fang, Zongji Huang, Taowen Chen, Qinghua Liu, Suihan Cui, Jiaxin Zheng

{"title":"Unraveling charge effects on interface reactions and dendrite growth in lithium metal anode","authors":"Genming Lai, Yunxing Zuo, Chi Fang, Zongji Huang, Taowen Chen, Qinghua Liu, Suihan Cui, Jiaxin Zheng","doi":"10.1038/s41524-025-01615-4","DOIUrl":"https://doi.org/10.1038/s41524-025-01615-4","url":null,"abstract":"Li metal is acknowledged as an ultimate anode material for high-specific-energy batteries, although its safety and practical cyclability heavily depend on the mysterious interface between Li metal and liquid electrolyte (LLI). However, there are substantial gaps in understanding the multiple intertwined chemical and electrochemical processes occurring on the LLI. Here, we unprecedentedly present the disentangled analyses of these processes and correlate them with Li dendrite growth by multi-scale simulation techniques combining machine-learning-driven molecular dynamics and phase-field modeling. Our simulations demonstrate a close relationship between Li dendrite growth and the interface reactions, which can be attributed to the charge transfer process. We further reveal that the behaviors of bond cleavages can be regulated by varying charge distribution at the interface. We propose that the charge transfer kinetics, revealed by the newly developed formulism of machine learning potential incorporating charge information, can act as a descriptor to explain the driving forces behind these behaviors on the LLI. This work enables new opportunities to fundamentally understand the intertwined processes occurring on the LLI and provide crucial new insights into the electrode-electrolyte interface design for next-generation high-specific-energy batteries.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"113 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143910620","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

Modeling extensive defects in metals through classical potential-guided sampling and automated configuration reconstruction 通过经典的电位引导采样和自动结构重建来模拟金属中的广泛缺陷

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-05-03 DOI: 10.1038/s41524-025-01599-1

Fei Shuang, Kai Liu, Yucheng Ji, Wei Gao, Luca Laurenti, Poulumi Dey

{"title":"Modeling extensive defects in metals through classical potential-guided sampling and automated configuration reconstruction","authors":"Fei Shuang, Kai Liu, Yucheng Ji, Wei Gao, Luca Laurenti, Poulumi Dey","doi":"10.1038/s41524-025-01599-1","DOIUrl":"https://doi.org/10.1038/s41524-025-01599-1","url":null,"abstract":"Extended defects such as dislocation networks and general grain boundaries are ubiquitous in metals, and accurate modeling these extensive defects is crucial to elucidate their deformation mechanisms. However, existing machine learning interatomic potentials (MLIPs) often fall short in adequately describing these defects, as their large characteristic scales exceed the computational limits of first-principles calculations. To address this challenge, we present a computational framework combining a defect genome constructed via empirical interatomic potential-guided sampling, with an automated reconstruction technique that enables accurate first-principles modeling of general defects by converting atomic clusters into periodic configurations. The effectiveness of this approach was validated through simulations of nanoindentation, tensile deformation, and fracture in BCC tungsten. This framework enhances the modeling accuracy of extended defects in crystalline materials and provides a robust foundation for advancing MLIP development by leveraging defect genomes strategically.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"23 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143903120","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