npj Computational Materials最新文献_第2页

Direct calculation of effective mobile ion concentration in lithium superionic conductors

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-02-17 DOI: 10.1038/s41524-025-01516-6

Bowei Pu, Zheyi Zou, Jinping Liu, Bing He, Dezhi Chen, Da Wang, Yue Liu, Maxim Avdeev, Siqi Shi

{"title":"Direct calculation of effective mobile ion concentration in lithium superionic conductors","authors":"Bowei Pu, Zheyi Zou, Jinping Liu, Bing He, Dezhi Chen, Da Wang, Yue Liu, Maxim Avdeev, Siqi Shi","doi":"10.1038/s41524-025-01516-6","DOIUrl":"https://doi.org/10.1038/s41524-025-01516-6","url":null,"abstract":"In the realm of lithium superionic conductors, pursuing higher ionic conductivity is imperative, with the variance in lithium-ion concentration playing a determining role. Due to the permanent and temporary site-blocking effects, especially at non-dilute concentrations, not all Li-ions contribute to ionic conductivity. Here, we propose a strategy to directly calculate effective mobile ion concentration in which multiple-ion correlated migration is considered in the percolation analysis with the input of Li-ion distributions and hopping behavior based on kinetic Monte Carlo simulation, termed P-KMC. We provide examples of two representative lithium superionic conductors, cubic garnet-type LixA3B2O12 (0 ≤ x ≤ 9; A and B represent different cations) and perovskite-type LixLa2/3−x/3TiO3 (0 ≤ x ≤ 0.5), to demonstrate the direct dependence of the ionic conductivity on the effective mobile ion concentration. This methodology provides a robust tool to identify the optimal compositions for the highest ionic conductivity in superionic conductors.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"1 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143435306","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

Unraveling the origins of ferroelectricity in doped hafnia through carrier-mediated phase transitions

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-02-15 DOI: 10.1038/s41524-025-01515-7

Gang Li, Shaoan Yan, Yulin Liu, Wanli Zhang, Yongguang Xiao, Qiong Yang, Minghua Tang, Jiangyu Li, Zhilin Long

{"title":"Unraveling the origins of ferroelectricity in doped hafnia through carrier-mediated phase transitions","authors":"Gang Li, Shaoan Yan, Yulin Liu, Wanli Zhang, Yongguang Xiao, Qiong Yang, Minghua Tang, Jiangyu Li, Zhilin Long","doi":"10.1038/s41524-025-01515-7","DOIUrl":"https://doi.org/10.1038/s41524-025-01515-7","url":null,"abstract":"Doping is critical for inducing ferroelectricity in hafnia films, yet the underlying mechanisms remain debated. Here, through first-principles studies, we elucidate the pivotal role played by the complex phase transition mechanisms under carrier doping in understanding the origin of hafnia ferroelectricity. Specifically, electron doping orchestrates a metastable polar phase to stable antipolar phase transformation, driven by strong screening effects and weakened nonpolar covalent bonds, making n-type dopants rare. Conversely, weak screening effect and enhanced polar covalent bonding strengthen robust ferroelectricity, enabling significant ground-state phase transitions from the monoclinic to the polar orthorhombic phase and finally to the cubic phase under hole doping, a phenomenon prevalent in hafnia-based films doped with p-type dopants. Furthermore, this hole-enhanced polar distortion also results in an inverse size effect in hafnia ferroelectric films, unlike perovskite ferroelectrics. Our findings offer new insights into the preparation of robust hafnia-based ferroelectric films through doping or interface engineering.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"1 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417937","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

Outlier-detection for reactive machine learned potential energy surfaces

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-02-15 DOI: 10.1038/s41524-024-01473-6

Luis Itza Vazquez-Salazar, Silvan Käser, Markus Meuwly

引用次数: 0

Inverse design of photonic surfaces via multi fidelity ensemble framework and femtosecond laser processing

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-02-15 DOI: 10.1038/s41524-025-01518-4

Luka Grbčić, Minok Park, Mahmoud Elzouka, Ravi Prasher, Juliane Müller, Costas P. Grigoropoulos, Sean D. Lubner, Vassilia Zorba, Wibe Albert de Jong

{"title":"Inverse design of photonic surfaces via multi fidelity ensemble framework and femtosecond laser processing","authors":"Luka Grbčić, Minok Park, Mahmoud Elzouka, Ravi Prasher, Juliane Müller, Costas P. Grigoropoulos, Sean D. Lubner, Vassilia Zorba, Wibe Albert de Jong","doi":"10.1038/s41524-025-01518-4","DOIUrl":"https://doi.org/10.1038/s41524-025-01518-4","url":null,"abstract":"We demonstrate a multi-fidelity (MF) machine learning ensemble framework for the inverse design of photonic surfaces, trained on a dataset of 11,759 samples that we fabricate using high throughput femtosecond laser processing. The MF ensemble combines an initial low fidelity model for generating design solutions, with a high fidelity model that refines these solutions through local optimization. The combined MF ensemble can generate multiple disparate sets of laser-processing parameters that can each produce the same target input spectral emissivity with high accuracy (root mean squared errors < 2%). SHapley Additive exPlanations analysis shows transparent model interpretability of the complex relationship between laser parameters and spectral emissivity. Finally, the MF ensemble is experimentally validated by fabricating and evaluating photonic surface designs that it generates for improved efficiency energy harvesting devices. Our approach provides a powerful tool for advancing the inverse design of photonic surfaces in energy harvesting applications.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"15 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417939","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

Physics-informed Bayesian optimization suitable for extrapolation of materials growth

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-02-15 DOI: 10.1038/s41524-025-01522-8

Wataru Kobayashi, Takuma Otsuka, Yuki K. Wakabayashi, Gensai Tei

引用次数: 0

Understanding the deformability of 2D van der Waals materials from the perspective of chemical bonds

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-02-14 DOI: 10.1038/s41524-025-01525-5

Haoran Huang, Zhiqiang Gao, Ling Fu, Kunpeng Zhao, Jiawei Zhang, Tian-Ran Wei, Xun Shi

{"title":"Understanding the deformability of 2D van der Waals materials from the perspective of chemical bonds","authors":"Haoran Huang, Zhiqiang Gao, Ling Fu, Kunpeng Zhao, Jiawei Zhang, Tian-Ran Wei, Xun Shi","doi":"10.1038/s41524-025-01525-5","DOIUrl":"https://doi.org/10.1038/s41524-025-01525-5","url":null,"abstract":"Exceptional room-temperature plastic deformability has been recently uncovered in a series of two-dimensional (2D) van der Waals (vdW) crystals, adding a new facet to these materials alongside the rich physical properties. Although several mechanisms have been proposed to interpret the deformation of specific materials, a deep and systematic understanding is still missing to rationalize and compare the deformability for a variety of vdW materials. In this work, focusing on typical hexagonal vdW crystals such as graphite, h-BN, transition metal dichalcogenides (TMDCs), and IIIA-VIA compounds, the deformation parameters (slip barrier energy, cleavage energy, elastic modulus) and bond features are calculated, and their correlations are systematically studied. Noticeably, there is a strong positive relation between cross-layer slip/cleavage energy, in-plane modulus, and the intralayer bond strength. The IIIA-VIA compounds (GaS, GaSe, InSe) are predicted to show a larger deformability factor, probably due to their weaker and softer chemical bonds. Moreover, it is anticipated that the deformability can be further modulated by constructing superlattice structures. These findings will facilitate the understanding and development of a variety of deformable 2D inorganic semiconductors as both few-layers and bulks.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"133 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417973","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

Realizing giant ferroelectricity in stable wz-Al1−xBxN alloys by controlling the microstructure and elastic constant

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-02-14 DOI: 10.1038/s41524-025-01517-5

Jie Su, Zhengmao Xiao, Xinhao Chen, Yong Huang, Zhenhua Lin, Jingjing Chang, Jincheng Zhang, Yue Hao

{"title":"Realizing giant ferroelectricity in stable wz-Al1−xBxN alloys by controlling the microstructure and elastic constant","authors":"Jie Su, Zhengmao Xiao, Xinhao Chen, Yong Huang, Zhenhua Lin, Jingjing Chang, Jincheng Zhang, Yue Hao","doi":"10.1038/s41524-025-01517-5","DOIUrl":"https://doi.org/10.1038/s41524-025-01517-5","url":null,"abstract":"The emerged wurtzite (wz) Al1−xBxN alloy has drawn increasing attention due to its superior ferroelectricity and excellent compatibility with microelectronics. We find that the stability and ferroelectric switching pathways of wz-Al1−xBxN alloys are affected by the orbital contribution, covalent bond strength, and elastic constant C14. As the concentration of B increases, the internal parameter u decreases while the elastic constant C14 increases, leading to an increase in spontaneous polarization and a decrease in the polarization switching barrier. The spontaneous polarization, polarization switching barrier, and band gap of wz-Al1−xBxN alloy can be further improved through the application of strain in a specific direction, resulting in a giant ferroelectricity. Additionally, the phase transformation of the wz-Al1−xBxN alloy induced by the increasing B composition can be regarded as a sequential process involving shrinkage, rotation, and deformation of tetrahedron. These findings give a deep understanding of the ferroelectric wz-Al1−xBxN alloy, and provide a guideline for designing a high-performance ferroelectric wz-Al1−xBxN alloy.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"64 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143418288","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

Heat transport in crystalline organic semiconductors: coexistence of phonon propagation and tunneling 晶体有机半导体中的热传输：声子传播与隧道效应共存

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-02-14 DOI: 10.1038/s41524-025-01514-8

Lukas Legenstein, Lukas Reicht, Sandro Wieser, Michele Simoncelli, Egbert Zojer

{"title":"Heat transport in crystalline organic semiconductors: coexistence of phonon propagation and tunneling","authors":"Lukas Legenstein, Lukas Reicht, Sandro Wieser, Michele Simoncelli, Egbert Zojer","doi":"10.1038/s41524-025-01514-8","DOIUrl":"https://doi.org/10.1038/s41524-025-01514-8","url":null,"abstract":"Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to a systematic increase of the crystals’ complexity. Temperature-dependent thermal conductivity experiments in these systems disagree with predictions based on the traditional Peierls–Boltzmann framework, which describes heat transport in terms of particle-like phonon propagation. We demonstrate that accounting for additional phonon-tunneling conduction mechanisms through the Wigner Transport Equation resolves this disagreement and quantitatively rationalizes experiments. The pronounced increase of tunneling transport with temperature explains several unusual experimental observations, such as a weak temperature dependence in naphthalene’s thermal conductivity and an essentially temperature-invariant conductivity in pentacene. While the anisotropic thermal conductivities within the acene planes are essentially material-independent, the tunneling contributions (and hence the total conductivities) significantly increase with molecular length in the molecular backbone direction. This, for pentacene results in a surprising minimum of the thermal conductivity at 300 K.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"80 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417975","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

Insights into defect cluster formation in non-stoichiometric wustite (Fe1−xO) at elevated temperatures: accurate force field from deep learning 高温下非共沸物（Fe1-xO）中缺陷簇形成的启示：来自深度学习的精确力场

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-02-14 DOI: 10.1038/s41524-025-01527-3

Zeng Liang, Kejiang Li, Jianliang Zhang, Alberto N. Conejo

{"title":"Insights into defect cluster formation in non-stoichiometric wustite (Fe1−xO) at elevated temperatures: accurate force field from deep learning","authors":"Zeng Liang, Kejiang Li, Jianliang Zhang, Alberto N. Conejo","doi":"10.1038/s41524-025-01527-3","DOIUrl":"https://doi.org/10.1038/s41524-025-01527-3","url":null,"abstract":"The limited understanding of the microstructure and dynamic evolution associated with the non-stoichiometric characteristics of wustite has constrained the comprehension of iron oxide properties, diffusion, and phase transformation behaviors. This study employs deep learning methods to train interatomic potential parameters for the Fe–O system, achieving precise atomic-scale simulations of the wustite phase structure and internal lattice defects. This approach addresses the shortcomings of large-scale molecular dynamics simulations in accurately describing the solid-phase structure of the Fe–O system. Utilizing these potential parameters, this research is the first to reveal the complex mechanisms underlying the non-stoichiometric nature of wustite (Fe1−xO). The study found that cation vacancy defects in wustite tend to aggregate, forming stable cluster structures. It also elucidated the formation mechanisms of interstitial iron atoms and typical defect clusters in wustite, establishing the formation preference for Koch–Cohen defect clusters. These potential parameters and research methods can be further applied in future studies on iron oxide reduction, phase transformation mechanisms, and related material development, thereby advancing fundamental research in metallurgy and related industries.","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"1 1","pages":""},"PeriodicalIF":9.7,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143417974","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

A combined ML and DFT strategy for the prediction of dye candidates for indoor DSSCs

IF 9.7 1区材料科学

npj Computational Materials Pub Date : 2025-02-12 DOI: 10.1038/s41524-025-01521-9

Carmen Coppola, Anna Visibelli, Maria Laura Parisi, Annalisa Santucci, Lorenzo Zani, Ottavia Spiga, Adalgisa Sinicropi

引用次数: 0