TRANSITIONS

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相关机构：中国石油大学（北京）中国人民大学唐山师范学院中国科学技术大学更多>>
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Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions
《npj Computational Materials》2024年第1期2648-2656,共9页Yiwei You Dexin Zhang Fulun Wu Xinrui Cao Yang Sun Zi-Zhong Zhu Shunqing Wu 
supported by the National Natural Science Foundation of China(11874307).
The development of accurate and efficient interatomic potentials using machine learning has emerged as an important approach in materials simulations and discovery.However,the systematic construction of diverse,conver...
关键词：TRANSITIONS enable precisely 
Combined study of phase transitions in the P2-type Na_(X)Ni_(1/3)Mn_(2/3)O_(2) cathode material:experimental,ab-initio and multiphase-field results
《npj Computational Materials》2024年第1期2453-2466,共14页Simon Daubner Manuel Dillenz Lukas Fridolin Pfeiffer Cornelius Gauckler Maxim Rosin Nora Burgard Jan Martin Peter Axmann Mohsen Sotoudeh Axel Groß Daniel Schneider Britta Nestler 
funded by the German Research Foundation(DFG)under Project ID 390874152(POLiS Cluster of Excellence);the German Federal Ministry of Education and Research(BMBF)in the project TRANSITION(03XP0186C);Furthermore,contributions funded by the MTET programme of the Helmholtz association(no.38.02.01)are gratefully acknowledged;The authors acknowledge computer time provided by the state of Baden-Württemberg through bwHPC and the German Research Foundation(DFG)through grant no.INST 40/575-1 FUGG(JUSTUS 2 cluster).
The research of new electrode materials such as sodium intercalation compounds is key to meet the challenges of future demands of sustainable energy storage.For these batteries,the intercalation behavior on the micro-...
关键词：MULTIPHASE TRANSITIONS field 
Forecasting of in situ electron energy loss spectroscopy被引量：2
《npj Computational Materials》2022年第1期2400-2408,共9页Nicholas R.Lewis Yicheng Jin Xiuyu Tang Vidit Shah Christina Doty Bethany E.Matthews Sarah Akers Steven R.Spurgeon 
C.D.,B.E.M.,S.A.,and S.R.S.were supported by the Chemical Dynamics Initiative/Investment,under the Laboratory Directed Research and Development(LDRD)Program at Pacific Northwest National Laboratory(PNNL);PNNL is a multi-program national laboratory operated for the U.S.Department of Energy(DOE)by Battelle Memorial Institute under Contract No.DE-AC05-76RL01830;N.L.,Y.J.,X.T.,and V.S.were supported by the Data Intensive Research Enabling Clean Technology(DI-RECT)National Science Foundation(NSF)National Research Traineeship(DGE-1633216);the State of Washington through the University of Washington(UW)Clean Energy Institute and the UW eScience Institute.
Forecasting models are a central part of many control systems,where high-consequence decisions must be made on long latency control variables.These models are particularly relevant for emerging artificial intelligence...
关键词：CONSEQUENCE AUTONOMOUS TRANSITIONS 
Inferring topological transitions in pattern-forming processes with self-supervised learning被引量：1
《npj Computational Materials》2022年第1期1970-1981,共12页Marcin Abram Keith Burghardt Greg Ver Steeg Aram Galstyan Remi Dingreville 
RD acknowledges funding under the BeyondFingerprinting Sandia Grand Challenge Laboratory Directed Research and Development(GC LDRD)program;Department of Energy National Nuclear Security Administration under contract DE-NA0003525.
The identification of transitions in pattern-forming processes are critical to understand and fabricate microstructurally precise materials in many application domains.While supervised methods can be useful to identif...
关键词：ALLOY MICROSTRUCTURE TRANSITIONS 
The critical role of hot carrier cooling in optically excited structural transitions
《npj Computational Materials》2021年第1期1061-1066,共6页Wen-Hao Liu Jun-Wei Luo Shu-Shen Li Lin-Wang Wang 
The work in China was supported by the Key Research Program of Frontier Sciences,CAS under Grant No.ZDBS-LY-JSC019;the Strategic Priority Research Program of the Chinese Academy of Sciences under Grant No.XDB43020000;the National Natural Science Foundation of China(NSFC)under Grant Nos.11925407 and 61927901;L.-W.W.was supported by the Director,Office of Science(SC),Basic Energy Science(BES),Materials Science and Engineering Division(MSED),of the US Department of Energy(DOE)under Contract No.DE-AC02-05CH11231 through the Materials Theory program(KC2301).
The hot carrier cooling occurs in most photoexcitation-induced phase transitions(PIPTs),but its role has often been neglected in many theoretical simulations as well as in proposed mechanisms.Here,by including the pre...
关键词：TRANSITION EXCITED TRANSITIONS 
Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials被引量：7
《npj Computational Materials》2021年第1期1426-1434,共9页Carla Verdi Ferenc Karsai Peitao Liu Ryosuke Jinnouchi Georg Kresse 
This work was supported by the Austan Sckence FundFWF(SFB TACO)PL gratefulty acimowled ges the support of the Advanced Matetals Smulaton Enginearing Tool(AMSET)project;sponsored by the US Navai Nuckear Laboratory(NNL)and directed by Matarlals Design,Inc.
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with firstprinciples accuracy.It is not yet clear,however,how accurately they describe anharmonic...
关键词：MATERIALS TRANSITIONS HARMONIC 
Common microscopic origin of the phase transitions in Ta_(2)NiS_(5) and the excitonic insulator candidate Ta_(2)NiSe_(5)被引量：1
《npj Computational Materials》2021年第1期1919-1932,共14页Lukas Windgätter Malte Rösner Giacomo Mazza Hannes Hübener Antoine Georges Andrew J.Millis Simone Latini Angel Rubio 
We are grateful to E.Baldini,I.Mazin and Yann Gallais for enlightening discussions throughout the course of this work.We would like to thank M.Ye,G.Blumberg,K.Kim,BJ.Kim,MJ.Kim and S.Kaiser for sharing the experimental data of their Raman measurements and valuable discussions.This work is supported by the European Research Council(ERC-2015-AdG-694097);Grupos Consolidados(IT1249-19);the Flatiron Institute,a division of the Simons Foundation.We acknowledge funding by the Deutsche Forschungsgemeinschaft(DFG)under Germany's Excellence Strategy-Cluster of Excellence Advanced Imaging of Matter(AIM)EXC 2056-390715994;by the Deutsche Forschungsgemeinschaft(DFG,German Research Foundation)-SFB-925-project 170620586;Support by the MaxPlanck Institute-New York City Center for Non-Equilibrium Quantum Phenomena is acknowledged;S.L.acknowledges support from the Alexander von Humboldt foundation;G.M.acknowledges support of the Swiss National Science Foundation FNS/SNF through an Ambizione grant.
The structural phase transition in Ta-NiSes has been envisioned as driven by the formation of an excitonic insulating phase.However,the role of structural and electronic instabilities on crystal symmetry breaking has ...
关键词：phase STRUCTURAL TRANSITIONS 
Oxygen-vacancy induced magnetic phase transitions in multiferroic thin films被引量：1
《npj Computational Materials》2020年第1期1047-1055,共9页César Menéndez Dewei Chu Claudio Cazorla 
Multiferroics in which giant ferroelectric polarization and magnetism coexist are of tremendous potential for engineering disruptive applications in information storage and energy conversion.Yet the functional propert...
关键词：magnetic OXYGEN TRANSITIONS 
Suppressing the ferroelectric switching barrier in hybrid improper ferroelectrics
《npj Computational Materials》2020年第1期287-296,共10页Shutong Li Turan Birol 
This work was supported primarily by the National Science Foundation through the University of Minnesota MRSEC under Award Number DMR-2011401.
Integration of ferroelectric materials into novel technological applications requires low coercive field materials,and consequently,design strategies to reduce the ferroelectric switching barriers.In this first princi...
关键词：FERROELECTRIC TRANSITIONS explained 
Charged grain boundary transitions in ionic ceramics for energy applications被引量：5
《npj Computational Materials》2019年第1期947-958,共12页K.S.N.Vikrant R.Edwin García 
KSNV and REG thank Prof.S.Ramanathan and Prof.J.Greeley for the useful discussions.KSNV and REG are very grateful for the support provided by US ONR N00014-17-1-2087.
Surfaces and interfaces in ionic ceramics play a pivotal role in defining the transport limitations in many of the existing and emerging applications in energy-related systems such as fuel cells,rechargeable batteries...
关键词：CERAMICS GRAIN TRANSITIONS 
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