ATOMISTIC

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相关机构：上海交通大学中国科学院山西煤炭化学研究所湖南大学中国科学院更多>>
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Unraveling atomistic and electronic origins of multiaxial magnetic anisotropy
《Science China(Physics,Mechanics & Astronomy)》2025年第2期175-182,共8页Boyu Liu Xueyang Li Junsheng Feng Changsong Xu Hongjun Xiang 
supported by the National Key R&D Program of China(Grant No.2022YFA1402901);National Natural Science Foundation of China(Grant Nos.11825403,11991061,12188101,12174060,and 12274082);the Guangdong Major Project of the Basic and Applied Basic Research(Grant No.2021B0301030005);Shanghai Pilot Program for Basic Research—FuDan University 21TQ1400100(Grant No.23TQ017);support from the Shanghai Science and Technology Committee(Grant No.23ZR1406600);support from the Scientific Research Project of Universities in Anhui Province(Grant No.2024AH040216)。
Multiaxial magnetic anisotropy(MA)refers to the phenomenon that multiple axes of the magnetic crystal correspond to different energy minima.Compared with the common uniaxial magnetic anisotropy,multiaxial MA facilitat...
关键词：multiaxial magnetic anisotropy origin of multiaxial magnetic mnisotropy effective spin Hamiltonian tight-binding model ANTIFERROMAGNETISM 
Atomistic origin of high grain boundary resistance in solid electrolyte lanthanum lithium titanate
《Journal of Materiomics》2024年第6期1214-1221,共8页Shang Peng Yongjin Chen Xuefeng Zhou Mingxue Tang Jianbo Wang Hua Wang Lin Guo Lujun Huang Wenge Yang Xiang Gao 
This work was supported by the National Natural Science Foundation of China(U2030206,22075003).
Lanthanum lithium titanate is one of the promising electrolytes for solid-state lithium-ion batteries due to its high bulk ionic conductivity up to∼10^(−3) S/cm.However,the practical application of this material has ...
关键词：SPACE-CHARGE layer CATION segregation Intergranullar GLASSY film Solid-state electrolyte Ionic conductivity 
Understanding activation and growth of twin variants in polycrystalline magnesium under tension and compression:An atomistic study
《Journal of Magnesium and Alloys》2024年第12期4923-4936,共14页Huicong Chen Cheng Chen Jun Song Stephen Yue 
financial support from Natural Sciences and Engineering Research Council of Canada(NSERC RGPIN-2023–03628);H.C.also thanks the financial support from China Scholarship Council(201706050149);McGill Engineering Doctoral Award for financial support.
Deformation twinning is known to be important in the acquisition of plasticity for hexagonal close-packed crystal structures,of great implication to the design and development of novel high-strength Mg alloys with enh...
关键词：MAGNESIUM Deformation twinning Twin variant Schmid factor Molecular dynamics. 
Targeting toll-like receptor 7 as a therapeutic development strategy for systemic lupus erythematosus
《Acta Pharmaceutica Sinica B》2024年第11期4899-4913,共15页Meng Wang Hekai Chen Tuan Zhang Zhikuan Zhang Xuwen Xiang Meng Gao Yilan Guo Shuangshuang Jiang Kejun Yin Mintao Chen Jian Huang Xincheng Zhong Umeharu Ohto Jing Li Toshiyuki Shimizu Hang Yin 
National Natural Science Foundation of China(Grant No.22137004 and 82430109);Beijing Outstanding Young Scientist Program Grant No.BJJWZYJH01201910003013(China);Natural Science Foundation of Beijing,China(Grant No.IS23107).
Endosomal TLRs(TLR3/7/8/9)are highly analogous innate immunity sensors for various viral or bacterial RNA/DNA molecular patterns.Among them,TLR7,in particular,has been suggested to be a target for various inflammatory...
关键词：TLR7 Small-moleculeinhibitor Atomisticresolutioncryo-EM structure Resting state Systemiclupus erythematosus MRL 
Atomistic Insights into the Irradiation Resistance of Co-Free High Entropy Alloy FeMnNiCr
《Acta Metallurgica Sinica(English Letters)》2024年第10期1657-1666,共10页Chunhui Wang Lei Guo Rui Li() Qing Peng 
supported by the Fundamental Research Funds for the Central Universities(No.FRF-IDRY-20-008);support provided by the National Natural Science Foundation of China(Grant No.12272378);the High-level Innovation Research Institute Program of Guangdong Province(Grant No.2020B0909010003);the LiYing Program of the Institute of Mechanics,Chinese Academy of Sciences(Grant No.E1Z1011001).
We have investigated the displacement cascade irradiation resistance behavior of a cobalt-free high entropy alloy FeMnNiCr using molecular dynamics simulations.The results show that defects in FeMnNiCr form in small c...
关键词：High entropy alloys Displacement cascade Irradiation defects Molecular dynamics 
Atomistic Investigation of Shock-Induced Amorphization within Micro-shear Bands in Hexagonal Close-Packed Titanium
《Acta Metallurgica Sinica(English Letters)》2024年第9期1590-1600,共11页Z.C.Meng K.G.Wang T.Ali D.Li C.G.Bai D.S.Xu S.J.Li A.H.Feng G.J.Cao J.H.Yao Q.B.Fan H.Wang R.Yang 
the National Natural Science Foundation of China(U2241245,91960202 and 52271012);the National Key Laboratory Foundation of Science and Technology on Materials under Shock and Impact(6142902220301);the Aeronautical Science Foundation of China(2022Z053092001);the Shanghai Engineering Research Center of High-Performance Medical Device Materials(20DZ2255500);the Opening Project of National Key Laboratory of Shock Wave and Detonation Physics(2022JCJQLB05702).
The mechanical response of a single crystal titanium sample against(0001)α surface impact was investigated using molecular dynamics simulation.Remarkably,non-uniform plastic deformation was observed in the sample.At ...
关键词：Shock compression Amorphization Shear band TITANIUM Molecular dynamics 
Atomistic study of inverse size effect induced by interfacial plasticity in pearlitic multi-principal element alloy
《Rare Metals》2024年第7期3341-3355,共15页Chen Yang Qiao-Sheng Xia Cun-Hong Yin Dong-Peng Hua 
financially supported by the Natural Science Foundation of China (Nos.52361013 and 52001082);Guizhou Provincial Basic Research Program (Natural Science) (No. ZK [2022] general 137);Talent Project of Guizhou University and Natural Science Foundation of Guizhou University (No.202201);Open Foundation of Key Laboratory of Advanced Manufacturing Technology Foundation (No.GZUAMT2022KF[01])。
Owing to the fine nano-laminated structure,the pearlitic multi-principal element alloy(PMPEA) exhibits excellent mechanical and tribological properties.However,the incomplete understanding of the size effect of its la...
关键词：Multi-principal element alloy Nano-laminated structure Molecular dynamics simulation Nanoindentation and nanoscratch 
Atomistic understanding of rough surface on the interfacial friction behavior during the chemical mechanical polishing process of diamond被引量：1
《Friction》2024年第6期1119-1132,共14页Song YUAN Xiaoguang GUO Hao WANG Renke KANG Shang GAO 
the National Key R&D Program of China(2022YFB3404304);the National Natural Science Foundation of China(No.5217052183).
The roughness of the contact surface exerts a vital role in rubbing.It is still a significant challenge to understand the microscopic contact of the rough surface at the atomic level.Herein,the rough surface with a sp...
关键词：DIAMOND random roughness reactive force field molecular dynamics(ReaxFF MD) friction Weierstrass-Mandelbrot(W-M)function chemical mechanical polishing(CMP) 
Atomistic investigation of pressure effects on sintering of bimetallic core-shell nanoparticles
《Journal of Materials Science & Technology》2024年第17期64-74,共11页Juheon Kim Hayoung Chung 
supported by National R&D Program through the National Research Foundation of Korea(NRF)funded by Ministry of Science and ICT(Nos.NRF-2020R1C1C1005741,NRF-2021R1A4A1033224);the National Research Foundation of Korea(NRF)grant funded by the Korea government(MSIT)(No.RS-2023-00257666);the Human Resources Development of the Korea Insitute of Energy Technology Evaluation and Planning(KETEP)grant funded by the Korea government Ministry of Knowledge Economy(No.RS-2023-00240918);regional specialized industry development program funded by Ministry of SMEs and Startups(S3365135);supported by Samsung Electronics Co.,Ltd(No.IO221007-02753-01).
Pressure-assisted sintering(PAS)utilizing bimetallic core-shell nanoparticles(CS NPs)has garnered widespread attention for its ability to produce advanced components with excellent thermal and elec-trical conductiviti...
关键词：Core-shell nanoparticles Pressure-assisted sintering Molecular dynamics simulation Many-particle model Microstructure Mechanical properties 
Atomistic understanding of capacity loss in LiNiO_(2)for high-nickel Li-ion batteries:First-principles study
《Chinese Physics B》2024年第5期625-629,共5页彭率 陈丽娟 何长春 杨小宝 
Project supported by the Science Fund of the Guangdong Major Project of Basic and Applied Basic Research,China(Grant No.2019B030302011);the Fund of the Science and Technology Program of Guangzhou,China(Grant No.202201010090)。
Combining the first-principles calculations and structural enumeration with recognition,the delithiation process of LiNiO_(2)is investigated,where various supercell shapes are considered in order to obtain the formati...
关键词：Li-ion battery ground state formation energy oxygen vacancy Li/Ni antisite 
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