云南高校图书馆联盟文献共享服务平台- npj Computational Materials

《npj Computational Materials》: 作品数：1501被引量：1710H指数：18; 导出分析报告; 主办单位：中国科学院上海硅酸盐研究所; 最新期次：2024年1期更多>>; 发文主题：MACHINE_LEARNINGMATERIALSALLOYSFERROELECTRICTOPOLOGICAL更多>>; 发文领域：理学一般工业技术金属学及工艺自动化与计算机技术更多>>; 发文基金：国家自然科学基金瑞士科学基金国家重点基础研究发展计划中国博士后科学基金更多>>

Smart design A_(2)Zr_(2)O_(7)-type high-entropy oxides through lattice-engineering toughening strategy: 《npj Computational Materials》2024年第1期249-258,共10页Ying Zhang Ke Ren William Yi Wang Xingyu Gao Jun Wang Yiguang Wang Haifeng Song Xiubing Liang Jinshan Li; supported by National Defense Basic Scientific Research(Grant No.211-CXCY-N103-03-04-00 and 2022-JCKY-JJ-1086).; The fracture toughness(KIC)of high-entropy oxides(HEOs)is critically important for several applications,but identification and quantification of the toughening mechanisms resulting from latticeengineering/distortion i...; 关键词：TOUGHNESS CRACK LATTICE

Physics guided heat source for quantitative prediction of IN718 laser additive manufacturing processes: 《npj Computational Materials》2024年第1期2854-2867,共14页Abdullah Al Amin Yangfan Li Ye Lu Xiaoyu Xie Zhengtao Gan Satyajit Mojumder Gregory J.Wagner Wing Kam Liu; the NIST AM Bench organizing committee for their high-quality experimental datasets and the United States National Science Foundation(NSF)funding under Grant No.CMMI-1934367 and Center for Hierarchical Material Design(CHiMaD).; Challenge 3 of the 2022 NIST additive manufacturing benchmark(AM Bench)experiments asked modelers to submit predictions for solid cooling rate,liquid cooling rate,time above melt,and melt pool geometry for single and ...; 关键词：prediction SOURCE ADDITIVE

Microstructure analysis on complex surfaces enables digital quality control of metal parts: 《npj Computational Materials》2024年第1期259-268,共10页Chenyang Zhu Matteo Seita; funded by the Ministry of Education of Singapore,Official Number:MOE2017-T2-2-119;the Isaac Newton Trust/University of Cambridge Joint Schools Research Grants Scheme for the Schools of Physical Sciences and Technology.; Critical to the growth of digital manufacturing is the development of rapid yet accurate quality control technologies to assess the microstructure of each metal part produced.Typical surface analysis methods are limit...; 关键词：ANALYSIS MICROSTRUCTURE enable

Perturbative solution of fermionic sign problem in quantum Monte Carlo computations: 《npj Computational Materials》2024年第1期2868-2876,共9页Sergei Iskakov Mikhail I.Katsnelson Alexander I.Lichtenstein; supported by the Cluster of Excellence“Advanced Imaging of Matter”of the Deutsche Forschungsgemeinschaft(DFG)-EXC 2056-Project No.ID390715994 and through the research unit QUAST,FOR 5249-project No.ID449872909;by European Research Council via Synergy Grant 854843-FASTCORR;supported by the Simons Foundation via the Simons Collaboration on the Many Electron Problem;supported by National Science Foundation grant number 1548562;supported by the Cluster of Excellence“Advanced Imaging of Matter”of the Deutsche Forschungsgemeinschaft(DFG)-EXC 2056-Project No.ID390715994 and through the research unit QUAST,FOR 5249-project No.ID449872909;by European Research Council via Synergy Grant 854843-FASTCORR;supported by the Simons Foundation via the Simons Collaboration on the Many Electron Problem;supported by National Science Foundation grant number 1548562.; We have developed a strong-coupling perturbation scheme for a general doped Hubbard model around a particle-hole-symmetric reference system,which is free from the fermionic sign problem.Our approach is based on the la...; 关键词：IONIC PERTURBATION HUBBARD

Spectral operator representations: 《npj Computational Materials》2024年第1期269-280,共12页Austin Zadoks Antimo Marrazzo Nicola Marzari; funding fromthe European Union-NextGenerationEU,through the ICSC-Centro Nazionale di Ricerca in High-Performance Computing,Big Data and Quantum Computing-(Grant No.CN00000013,CUP J93C22000540006,PNRR Investimento M4.C2.1.4);supported by the NCCR MARVEL,a National Centre for Competence in Research,funded by the Swiss National Science Foundation(grant number 205602).; Machine learning in atomistic materials science has grown to become a powerful tool,with most approaches focusing on atomic geometry,typically decomposed into local atomic environments.This approach,while well-suited ...; 关键词：OPERATOR apply partitioned

First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe_(5) example: 《npj Computational Materials》2024年第1期281-288,共8页Hanqi Pi Shengnan Zhang Yang Xu Zhong Fang Hongming Weng Quansheng Wu; supported by the National Key R&D Program of China(Grant No.2023YFA1607400,2022YFA1403800);the National Natural Science Foundation of China(Grant No.12274436,11925408,11921004,12174439);the Science Center of the National Natural Science Foundation of China(Grant No.12188101);H.W.acknowledge support from the Informatization Plan of the Chinese Academy of Sciences(CASWX2021SF-0102);the New Cornerstone Science Foundation through the XPLORER PRIZE.; The origin of resistivity peak and sign reversal of Hall resistivity in ZrTe_(5)has long been debated.Despite various theories proposed to explain these unique transport properties,there’s a lack of comprehensive fir...; 关键词：transport NARROW RESISTIVITY

On the dynamical stability of copper-doped lead apatite: 《npj Computational Materials》2024年第1期3046-3052,共7页Sun-Woo Kim Kang Wang Siyu Chen Lewis J.Conway G.Lucian Pascut Ion Errea Chris J.Pickard Bartomeu Monserrat; supported by a UKRI Future Leaders Fellowship[MR/V023926/1];funding from the Department of Education,Universities and Research of the Eusko Jaurlaritza,and the University of the Basque Country UPV/EHU(Grant No.IT1527-22);the Spanish Ministerio de Ciencia e Innovación(Grant No.PID2022-142861NA-I00);the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service and funded by EPSRC[EP/P020259/1];by the UK National Supercomputing Service ARCHER2,for which access was obtained via the UKCP consortium and funded by EPSRC[EP/X035891/1].; The recent claim of room temperature superconductivity in a copper-doped lead apatite compound,called LK-99,has sparked remarkable interest and controversy.Subsequent experiments have largely failed to reproduce the c...; 关键词：COPPER STABILITY HARMONIC

Adaptive finite differencing in high accuracy electronic structure calculations: 《npj Computational Materials》2024年第1期3053-3061,共9页E.L.Briggs Wenchang Lu J.Bernholc; supported by the U.S.Department of Energy’s Exascale Computing Project(ECP),Project Number:17-SC-20-SC.; A multi-order Adaptive Finite Differencing(AFD)method is developed for the kinetic energy operator in real-space,grid-based electronic structure codes.It uses atomic pseudo orbitals produced by the corresponding pseud...; 关键词：FINITE ELECTRONIC OPERATOR

Machine learned force-fields for an Ab-initio quality description of metal-organic frameworks: 《npj Computational Materials》2024年第1期3062-3079,共18页Sandro Wieser Egbert Zojer; Metal-organic frameworks(MOFs)are an incredibly diverse group of highly porous hybrid materials,which are interesting for a wide range of possible applications.For a meaningful theoretical description of many of their...; 关键词：PROPERTIES exceptional meaningful

Molecular identification with atomic force microscopy and conditional generative adversarial networks: 《npj Computational Materials》2024年第1期3080-3090,共11页Jaime Carracedo-Cosme Rubén Pérez; We would like to acknowledge support from the Comunidad de Madrid Industrial Doctorate Programme 2017 under reference number IND2017/IND-7793 and from Quasar Science Resources S.L.R.P;acknowledges support from the Spanish Ministry of Science and Innovation,through projects PID2020-115864RB-I00,TED2021-132219A-I00,and the“María de Maeztu”Programme for Units of Excellence in R&D(CEX2018-000805-M).; Frequency modulation(FM)atomic force microscopy(AFM)with metal tips functionalized with a CO molecule at the tip apex(referred as High-Resolution AFM,HR-AFM)has provided access to the internal structure of molecules w...; 关键词：NETWORKS ATOMIC CONVERT

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