npj Computational Materials最新文献_第5页

Implementing numerical algorithms to optimize the parameters in Kampmann–Wagner Numerical (KWN) precipitation models 采用数值算法优化坎普曼-瓦格纳降水数值（KWN）模型中的参数

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2024-10-03 DOI: 10.1038/s41524-024-01415-2

Taiwu Yu, Adam Hope, Paul Mason

引用次数: 0

Machine learning assisted screening of two dimensional chalcogenide ferromagnetic materials with Dzyaloshinskii Moriya interaction 机器学习辅助筛选具有 Dzyaloshinskii Moriya 相互作用的二维铬化铁磁材料

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2024-10-03 DOI: 10.1038/s41524-024-01419-y

Peng Han, Jingtong Zhang, Shengbin Shi, Yunhong Zhao, Yajun Zhang, Jie Wang

{"title":"Machine learning assisted screening of two dimensional chalcogenide ferromagnetic materials with Dzyaloshinskii Moriya interaction","authors":"Peng Han, Jingtong Zhang, Shengbin Shi, Yunhong Zhao, Yajun Zhang, Jie Wang","doi":"10.1038/s41524-024-01419-y","DOIUrl":"https://doi.org/10.1038/s41524-024-01419-y","url":null,"abstract":"Magnetic skyrmions are potential candidates for high-density storage and logic devices because of their inherent topological stability and nanoscale size. Two-dimensional (2D) Janus transition metal chalcogenides (TMDs) are widely used to induce skyrmions due to the breaking of inversion symmetry. However, the experimental synthesis of Janus TMDs is rare, which indicates that the Janus configuration might not be the most stable MXY structure. Here, through machine-learning-assisted high-throughput first-principles calculations, we demonstrate that not all MXY compounds can be stabilized in Janus layered structure and a large proportion prefer to form other configurations with lower energy than the Janus configuration. Interestingly, these new configurations exhibit a strong Dzyaloshinskii–Moriya interaction (DMI), which can generate and stabilize skyrmions even under a strong magnetic field. This work provides not only an efficient method for obtaining ferromagnetic materials with strong DMI but also a theoretical guidance for the synthesis of TMDs via experiments.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"32 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142369034","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

Ultrafast antiferromagnetic switching of Mn2Au with laser-induced optical torques 利用激光诱导的光学扭矩实现 Mn2Au 的超快反铁磁切换

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2024-10-03 DOI: 10.1038/s41524-024-01416-1

Jackson L. Ross, Paul-Iulian Gavriloaea, Frank Freimuth, Theodoros Adamantopoulos, Yuriy Mokrousov, Richard F. L. Evans, Roy Chantrell, Rubén M. Otxoa, Oksana Chubykalo-Fesenko

{"title":"Ultrafast antiferromagnetic switching of Mn2Au with laser-induced optical torques","authors":"Jackson L. Ross, Paul-Iulian Gavriloaea, Frank Freimuth, Theodoros Adamantopoulos, Yuriy Mokrousov, Richard F. L. Evans, Roy Chantrell, Rubén M. Otxoa, Oksana Chubykalo-Fesenko","doi":"10.1038/s41524-024-01416-1","DOIUrl":"https://doi.org/10.1038/s41524-024-01416-1","url":null,"abstract":"Ultrafast manipulation of the Néel vector in metallic antiferromagnets most commonly occurs by generation of spin-orbit (SOT) or spin-transfer (STT) torques. Here, we predict another possibility for antiferromagnetic domain switching by using novel laser optical torques (LOTs). We present results of atomistic spin dynamics simulations from the application of LOTs for all-optical switching of the Néel vector in the antiferromagnet Mn2Au. The driving mechanism takes advantage of the sizeable exchange enhancement, characteristic of antiferromagnetic dynamics, allowing for picosecond 90 and 180-degree precessional toggle switching of the Néel vector with laser fluences on the order of mJ/cm2. A special symmetry of these novel torques greatly minimises the over-shooting effect common to precessional spin switching by SOT and STT methods. We demonstrate the opportunity for LOTs to produce deterministic, non-toggle switching of single antiferromagnetic domains. Lastly, we show that even with sizeable ultrafast heating by laser in metallic systems, there exist a large interval of laser parameters where the LOT-assisted toggle and preferential switchings in magnetic grains have probabilities close to one. The proposed protocol could be used on its own for all-optical control of antiferromagnets for computing or memory storage, or in combination with other switching methods to lower energy barriers and/or to prevent over-shooting of the Néel vector.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"140 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142374246","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

Setting standards for data driven materials science 为数据驱动的材料科学制定标准

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2024-10-01 DOI: 10.1038/s41524-024-01411-6

Keith T. Butler, Kamal Choudhary, Gabor Csanyi, Alex M. Ganose, Sergei V. Kalinin, Dane Morgan

引用次数: 0

High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor 高通量筛选二维材料，确定 p 型单层 WS2 为潜在的超高迁移率半导体

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2024-09-30 DOI: 10.1038/s41524-024-01417-0

Viet-Anh Ha, Feliciano Giustino

{"title":"High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor","authors":"Viet-Anh Ha, Feliciano Giustino","doi":"10.1038/s41524-024-01417-0","DOIUrl":"https://doi.org/10.1038/s41524-024-01417-0","url":null,"abstract":"2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit. However, these materials exhibit comparatively lower charge carrier mobility and higher contact resistance than 3D semiconductors, making it challenging to realize high-performance devices at scale. In this work, we search for high-mobility 2D materials by combining a high-throughput screening strategy with state-of-the-art calculations based on the ab initio Boltzmann transport equation. Our analysis singles out a known transition metal dichalcogenide, monolayer WS2, as the most promising 2D semiconductor, with the potential to reach ultra-high room-temperature hole mobilities in excess of 1300 cm2/Vs should Ohmic contacts and low defect densities be achieved. Our work also highlights the importance of performing full-blown ab initio transport calculations to achieve predictive accuracy, including spin–orbital couplings, quasiparticle corrections, dipole and quadrupole long-range electron–phonon interactions, as well as scattering by point defects and extended defects.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"1 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142330310","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

Integrated modeling to control vaporization-induced composition change during additive manufacturing of nickel-based superalloys 在镍基超合金增材制造过程中控制汽化诱导成分变化的综合建模

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2024-09-30 DOI: 10.1038/s41524-024-01418-z

Tuhin Mukherjee, Junji Shinjo, Tarasankar DebRoy, Chinnapat Panwisawas

{"title":"Integrated modeling to control vaporization-induced composition change during additive manufacturing of nickel-based superalloys","authors":"Tuhin Mukherjee, Junji Shinjo, Tarasankar DebRoy, Chinnapat Panwisawas","doi":"10.1038/s41524-024-01418-z","DOIUrl":"https://doi.org/10.1038/s41524-024-01418-z","url":null,"abstract":"A critical issue in laser powder bed fusion (LPBF) additive manufacturing is the selective vaporization of alloying elements resulting in poor mechanical properties and corrosion resistance of parts. The process also alters the part’s chemical composition compared to the feedstock. Here we present a novel multi-physics modeling framework, integrating heat and fluid flow simulations, thermodynamic calculations, and evaporation modeling to estimate and control the composition change during LPBF of nickel-based superalloys. Experimental validation confirms the accuracy of our model. Moreover, we quantify the relative vulnerabilities of different nickel-based superalloys to composition change quantitatively and we examine the effect of remelting due to the layer-by-layer deposition during the LPBF process. Spatial variations in evaporative flux and compositions for each element were determined, providing valuable insights into the LPBF process and product attributes. The results of this study can be used to optimize the LPBF process parameters such as laser power, scanning speed, and powder layer thickness to ensure the production of high-quality components with desired chemical compositions.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"56 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142330324","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

Mapping structure-property relationships in fullerene systems: a computational study from C20 to C60 绘制富勒烯系统的结构-性能关系图：从 C20 到 C60 的计算研究

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2024-09-28 DOI: 10.1038/s41524-024-01410-7

Bin Liu, Jirui Jin, Mingjie Liu

{"title":"Mapping structure-property relationships in fullerene systems: a computational study from C20 to C60","authors":"Bin Liu, Jirui Jin, Mingjie Liu","doi":"10.1038/s41524-024-01410-7","DOIUrl":"https://doi.org/10.1038/s41524-024-01410-7","url":null,"abstract":"Fullerenes, as characteristic carbon nanomaterials, offer significant potential for diverse applications due to their structural diversity and tunable properties. Numerous isomers can exist for a specific fullerene size, yet a comprehensive understanding of their fundamental properties remains elusive. In this study, we construct an up-to-date computational database for C20–C60 fullerenes, consisting of 5770 structures, and calculate 12 fundamental properties using DFT, including stability (binding energy), electronic properties (HOMO-LUMO gap), and solubility (partition coefficient logP). Our findings reveal that the HOMO-LUMO gap weakly correlates with both binding energy and logP, indicating that electronic properties can be tailored for specific uses without affecting stability or solubility. In addition, we introduce a set of topological features and geometric measures to investigate structure-property relationships. We apply atom, bond, and hexagon features to effectively predict the stability of C20–C60 fullerenes, surpassing the conventional qualitative isolated pentagon rule, and demonstrating their robust transferability to larger-size fullerenes beyond C60. Our work offers guidance for optimizing fullerenes as electron acceptors in organic solar cells and lays a foundational understanding of their functionalization and applications in energy conversion and nanomaterial sciences.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"38 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328874","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 coarse-grained potentials for particles with anisotropic shapes and interactions 针对具有各向异性形状和相互作用的粒子的机器学习粗粒度势垒

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2024-09-28 DOI: 10.1038/s41524-024-01405-4

Gerardo Campos-Villalobos, Rodolfo Subert, Giuliana Giunta, Marjolein Dijkstra

{"title":"Machine-learned coarse-grained potentials for particles with anisotropic shapes and interactions","authors":"Gerardo Campos-Villalobos, Rodolfo Subert, Giuliana Giunta, Marjolein Dijkstra","doi":"10.1038/s41524-024-01405-4","DOIUrl":"https://doi.org/10.1038/s41524-024-01405-4","url":null,"abstract":"Computational investigations of biological and soft-matter systems governed by strongly anisotropic interactions typically require resource-demanding methods such as atomistic simulations. However, these techniques frequently prove to be prohibitively expensive for accessing the long-time and large-length scales inherent to such systems. Conversely, coarse-grained models offer a computationally efficient alternative. Nonetheless, models of this type have seldom been developed to accurately represent anisotropic or directional interactions. In this work, we introduce a straightforward bottom-up, data-driven approach for constructing single-site coarse-grained potentials suitable for particles with arbitrary shapes and highly directional interactions. Our method for constructing these coarse-grained potentials relies on particle-centered descriptors of local structure that effectively encode dependencies on rotational degrees of freedom in the interactions. By using these descriptors as regressors in a linear model and employing a simple feature selection scheme, we construct single-site coarse-grained potentials for particles with anisotropic interactions, including surface-patterned particles and colloidal superballs in the presence of non-adsorbing polymers. We validate the efficacy of our models by accurately capturing the intricacies of the potential-energy surfaces from the underlying fine-grained models. Additionally, we demonstrate that this simple approach can accurately represent the contact function (shape) of non-spherical particles, which may be leveraged to construct continuous potentials suitable for large-scale simulations.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"22 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328872","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

Computational screening of sodium solid electrolytes through unsupervised learning 通过无监督学习计算筛选钠固体电解质

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2024-09-20 DOI: 10.1038/s41524-024-01392-6

Damdae Park, Wonsuk Chung, Byoung Koun Min, Ung Lee, Seungho Yu, Kyeongsu Kim

{"title":"Computational screening of sodium solid electrolytes through unsupervised learning","authors":"Damdae Park, Wonsuk Chung, Byoung Koun Min, Ung Lee, Seungho Yu, Kyeongsu Kim","doi":"10.1038/s41524-024-01392-6","DOIUrl":"https://doi.org/10.1038/s41524-024-01392-6","url":null,"abstract":"All-solid-state Na-ion batteries have emerged as alternatives to all-solid-state Li-ion batteries owing to the global abundance of Na element. However, finding a commercially viable Na-ion solid-state electrolyte (SSE) remains challenging due to the relatively poor understanding of the structures effective for conduction compared to those for Li-ion SSE. In this study, we develop a screening framework based on an unsupervised machine learning technique to characterize Na-ion SSEs according to their lattice structures. Specifically, we evaluate feature vectors encoding 180 structural properties for 12,670 materials containing Na ions. Subsequently, the resulting feature vectors are clustered using hierarchical density-based spatial clustering of applications with noise (HDBSCAN), leading to the discovery of 12 groups including those with experimentally proven Na-ion superionic conductors such as NASICONs and sodium chalcogenides. Post hoc analysis of these clusters reveals that the groups with high conductivity share similar characteristics, including the existence of ion channels for Na ions and the weak interactions between Na ions and the proximate atoms. Ab initio molecular dynamics simulations confirm that the promising groups exhibit exceptional ion diffusivity compared to other groups. By employing decision tree classifiers trained to screen promising groups, we demonstrate the rapid assessment of the potential of a given material. Finally, we offer perspectives and insights for the development of novel Na-ion SSEs for all-solid-state Na-ion batteries.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"12 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142276092","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

Data-driven discovery of dynamics from time-resolved coherent scattering 数据驱动的时间分辨相干散射动态发现

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2024-09-20 DOI: 10.1038/s41524-024-01365-9

Nina Andrejevic, Tao Zhou, Qingteng Zhang, Suresh Narayanan, Mathew J. Cherukara, Maria K. Y. Chan

{"title":"Data-driven discovery of dynamics from time-resolved coherent scattering","authors":"Nina Andrejevic, Tao Zhou, Qingteng Zhang, Suresh Narayanan, Mathew J. Cherukara, Maria K. Y. Chan","doi":"10.1038/s41524-024-01365-9","DOIUrl":"https://doi.org/10.1038/s41524-024-01365-9","url":null,"abstract":"Coherent X-ray scattering (CXS) techniques are capable of interrogating dynamics of nano- to mesoscale materials systems at time scales spanning several orders of magnitude. However, obtaining accurate theoretical descriptions of complex dynamics is often limited by one or more factors—the ability to visualize dynamics in real space, computational cost of high-fidelity simulations, and effectiveness of approximate or phenomenological models. In this work, we develop a data-driven framework to uncover mechanistic models of dynamics directly from time-resolved CXS measurements without solving the phase reconstruction problem for the entire time series of diffraction patterns. Our approach uses neural differential equations to parameterize unknown real-space dynamics and implements a computational scattering forward model to relate real-space predictions to reciprocal-space observations. This method is shown to recover the dynamics of several computational model systems under various simulated conditions of measurement resolution and noise. Moreover, the trained model enables estimation of long-term dynamics well beyond the maximum observation time, which can be used to inform and refine experimental parameters in practice. Finally, we demonstrate an experimental proof-of-concept by applying our framework to recover the probe trajectory from a ptychographic scan. Our proposed framework bridges the wide existing gap between approximate models and complex data.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"14 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142276093","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