FIRST_PRINCIPLES

作品数：249被引量：242H指数：6
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The effect of antigorite dehydration on velocity structure and water migration in subduction zones
《Geoscience Frontiers》2025年第1期335-345,共11页Huan Zeng Maining Ma Yongbing Li Jialei Zhang Hao Guan Xiao Li Key 
supported by the National Natural Science Foundation of China(Grant No.42174114,41674089).
The water migration in subduction zones,primarily driven by the phase transition in hydrous minerals,can give rise to hydrated regions with reduced velocity.A fundamental element in comprehending and deciphering these...
关键词：TALC Antigorite dehydration Elastic properties Subduction zone First principles 
Combining first principles and machine learning for rapid assessment response of WO_(3) based gas sensors
《International Journal of Mining Science and Technology》2024年第12期1765-1772,共8页Ran Zhang Guo Chen Shasha Gao Lu Chen Yongchao Cheng Xiuquan Gu Yue Wang 
funded by National Natural Science Foundation of China(No.52303356);Natural Science Foundation of Jiangsu Province(No.BK20210494);Natural Science Foundation of Jiangsu Province(No.BK20221115);National Key Research and Development Project(No.2000YFC2006601);Scientific Research Foundation for Excellent Talents of Xuzhou Medical University(No.D2019032).
The rapid advancement of gas sensitive properties in metal oxides is crucial for detecting hazardous gases in industrial and coal mining environments.However,the conventional experimental trial and error approach pose...
关键词：Machine learning Density functional theory Rapid assessment Gas sensor 
Understanding Bonding Nature of α-Keggin Polyoxometalates[XW_(12)O_(40)]^(n−)(X=Al,Si,P,S):A Generalized Superatomic Perspective
《Energy & Environmental Materials》2024年第6期176-183,共8页Rui Li Yulei Shi Famin Yu Rui Wang Haitao Yan Boon K.Teo Zhigang Wang 
supported by the National Natural Science Foundation of China(under grant numbers 12174272 and 11974136)。
α-Keggin polyoxometalates(POMs)[XW_(12)O_(40)]^(n−)(X=Al,Si,P,S)are widely used in batteries owing to their remarkable redox activity.However,the mechanism underlying the applications appears inconsistent with the wi...
关键词：first principles molecular orbital POLYOXOMETALATE redox activity superatom 
The Effect of External Pressure on Mechanical Properties of Aquamarine Gemstone Using First Principles Studies
《Journal of Minerals and Materials Characterization and Engineering》2024年第5期237-246,共10页Evarist Kahuluda Pulapa Ventkata Kanaka Rao Stanley Mwanga 
Aquamarine gemstones are popular jewelry in the gemstone trade and are currently one of the important products in the world market because of their economic value. Aquamarine is a Beryllium Aluminium Silicate with the...
关键词：Aquamarine Gemstones Mechanical Properties External Pressure Biovia Material Studio Forcite Module 
Analyzing the surface passivity effect of germanium oxynitride:a comprehensive approach through first principles simulation and interface state density
《Nuclear Science and Techniques》2024年第5期74-84,共11页Sheng-Jie Du Xiu-Xia Li Yang Tian Yuan-Yuan Liu Ke Jia Zhong-Zheng Tang Jian-Ping Cheng Zhi Deng Yu-Lan Li Zheng-Cao Li Sha-Sha Lv 
supported by the National Natural Science Foundation of China(No.12005017).
High-purity germanium(HPGe)detectors,which are used for direct dark matter detection,have the advantages of a low threshold and excellent energy resolution.The surface passivation of HPGe has become crucial for achiev...
关键词：Surface passivation High purity germanium detector Germanium nitrogen oxide Interface state density 
Cerium oxide inclusion nucleation mechanism based on classical nucleation theory and two-step nucleation
《Journal of Rare Earths》2024年第4期793-802,共10页Yutang Li Jun Wang Linzhu Wang Chaoyi Chen Shufeng Yang Junqi Li Xiang Li 
Project supported by the National Natural Science Foundation of China(52064011,52274331);Science and Technology Planning Project of Guizhou(Qian Ke He Ji Chu ZK[2021]258,Qian Ke He Chengguo[2022]089,Qian Ke He Chengguo[2021]086)。
It is challenging to assess the mechanism responsible for the nucleation of inclusions in metals at high temperatures.The present work therefore systematically investigates the nucleation of cerium oxide inclusions ac...
关键词：Cerium oxide inclusion Classical nucleation theory Two-step nucleation mechanism First principles Rare earths 
Systematic determination of a material’s magnetic ground state from first principles
《npj Computational Materials》2024年第1期3036-3045,共10页Andres Tellez-Mora Xu He Eric Bousquet Ludger Wirtz Aldo H.Romero 
supported by the U.S.Department of Energy(DOE),Office of Science,Basic Energy Sciences(BES),under Award DE SC0021375(implementation and computational studies);E.B.acknowledges the FNRS and the Excellence of Science program(EOS“ShapeME”,No.40007525)funded by the FWO and F.R.S.-FNRS(theory and algorithm development);the CECI supercomputer facilities funded by the F.R.S-FNRS(Grant No.2.5020.1);the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles funded by the Walloon Region(Grant No.1117545);X.H.acknowledges financial support from F.R.S.-FNRS through the PDR Grants PROMO-SPAN(T.0107.20)We acknowledge the computational resources awarded by XSEDE,a project supported by National Science Foundation grant number ACI-1053575;We also acknowledge the Super Computing System(Thorny Flat)at WVU,which is funded in part by the National Science Foundation(NSF)Major Research Instrumentation Program(MRI)Award#1726534,and West Virginia University;funded by the Luxembourg National Research Fund(FNR),Inter Mobility 2DOPMA,Grant Reference 15627293.
We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials,regardless of their dimensionality.Our methodology is founded on satisfying the stability ...
关键词：MAGNETIC STATE GROUND 
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 
Understanding the dehydrogenation properties of Mg(0001)/MgH_(2)(110)interface from first principles
《Materials Reports(Energy)》2024年第1期89-94,共6页Jianchuan Wang Bo Han Zhiquan Zeng Shiyi Wen Fen Xu Yong Du 
support by the National Natural Science Foundation of China under Grant No.U20A20237 and the High Performance Computing Center of Central South University are gratefully acknowledged.
Magnesium hydride is one of the most promising solid-state hydrogen storage materials for on-board application.Hydrogen desorption from MgH_(2) is accompanied by the formation of the Mg/MgH_(2) interfaces,which may pl...
关键词：Magnesium hydrides First-principles calculation Hydrogen storage materials INTERFACE Hydrogen desorption 
DFT-assisting discovery and characterization of a hexagonal MABphase V_(3)PB_(4)被引量：1
《Journal of Materiomics》2023年第6期1141-1150,共10页Hang Yin Xiaodong He Jinze Zhang Guangping Song Yongting Zheng Yuelei Bai 
supported by the National Natural Science Foundation of China(Grant No.51972080).
A 314-type MAB phase V_(3)PB_(4)with hexagonal crystal structure is synthesized by self-propagating high temperature combustion synthesis(SHS),with the help of the full first-principles predictions for the phase stabi...
关键词：MAB phase Borides HEXAGONAL First principles Combustion synthesis 
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