云南高校图书馆联盟文献共享服务平台- FIRST-PRINCIPLES

FIRST-PRINCIPLES: 作品数：568被引量：675H指数：10; 导出分析报告; 相关领域：理学更多>>; 相关作者：赵宇宏韩培德张莉李平邓胜华更多>>; 相关机构：中国科学技术大学中北大学太原理工大学苏州大学更多>>; 相关期刊：更多>>; 相关基金：国家自然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国家教育部博士点基金更多>>

First-principles study of physical properties of L1_(2)-Al_(3)Xstructural phases for heat-resistant aluminum conductors: 《Transactions of Nonferrous Metals Society of China》2025年第2期377-391,共15页Yao-jie KONG Hong-ying LI Hui-jin TAO Wen-jian LIU; National Natural Science Foundation of China (No. 52274403)。; The mechanical,thermodynamic properties and electrical conductivities of L1_(2)-Al_(3)X(X=Zr,Sc,Er,Yb,Hf)structural phases in aluminum conductors were investigated through a first-principles study.The results demonstr...; 关键词：aluminum conductor L1_(2)-Al_(3)X structural phase FIRST-PRINCIPLES mechanical properties thermodynamic properties electrical conductivity valence bonds

Enhanced Mg/graphene interface adhesion using intermediate MgO layers:First-principles prediction and analysis被引量：3: 《Transactions of Nonferrous Metals Society of China》2022年第2期472-482,共11页Wei-cheng WANG Jin-long LIU Han-han ZHAO Qiu-hong YUAN Lan LUO Yong JIANG Yong LIU; the financial supports from the National Natural Science Foundation of China(Nos.52061028,52061039,51971249,51761037);the Natural Science Foundation of Jiangxi Province,China(No.2020BABL204002);the Interdisciplinary Innovation Fund of Nanchang University(IIFNCU),China(No.9166-27060003-ZD05);the Innovative Funding for Graduate Students in Nanchang University,China(No.CX2019068).; Graphene-reinforced Mg matrix composites suffer seriously from the weak Mg/graphene interfacial bonding.In this study,a first-principles study was performed to evaluate the feasibility of improving the Mg/graphene bon...; 关键词：magnesium matrix composite GRAPHENE MGO INTERFACE FIRST-PRINCIPLES

First-principles investigation on stability and electronic structure of Sc-dopedθ′/Al interface in Al−Cu alloys被引量：6: 《Transactions of Nonferrous Metals Society of China》2021年第11期3342-3355,共14页Dong-lan ZHANG Jiong WANG Yi KONG You ZOU Yong DU; the financia supports from the National Key Research and Development Program of China (No. 2019YFB2006500);the National Natura Science Foundation of China (Nos. 52171024 51771234, 51601228)。; The properties of Sc-dopedθ′(Al_(2)Cu)/Al interface in Al−Cu alloys were investigated by first-principles calculations.Sc-doped semi-coherent and coherentθ′(Al_(2)Cu)/Al interfaces(Sc doped in Al slab(S1 site),Sc ...; 关键词：Al−Cu alloys Sc-dopedθ′/Al interface interfacial bonding strength electronic structure

First-principles and experimental investigations on ductility/brittleness of intermetallic compounds and joint properties in steel/aluminum laser welding被引量：3: 《Transactions of Nonferrous Metals Society of China》2021年第10期2962-2977,共16页Tian LI Dian-wu ZHOU You-rui-ling YAN Ping PENG Jin-shui LIU; the National Natural Science Foundation of China(Nos.51674112,51774125).; Morphology,distribution,composition,forming ability,structural stability and intrinsic mechanical properties of the intermetallic compounds(IMCs)formed in steel/aluminum laser welding were determined through scanning ...; 关键词：first-principles calculation elastic constant DUCTILITY BRITTLENESS laser welding mechanical properties

Twinnability of Al-Mg alloys:A first-principles interpretation被引量：1: 《Transactions of Nonferrous Metals Society of China》2017年第6期1313-1318,共6页Dong-dong ZHAO Yan-jun LI; Project(222173) supported by the FRINATEK project ‘BENTMAT’ from the Research Council of Norway; Al-Mg alloys are considered to have potentials to form twins during deformation because Mg can reduce the intrinsicstacking fault energy?ISFE of Al.Nevertheless,twinning has rarely been found in Al-Mg alloys even subj...; 关键词：generalized planar fault energy intrinsic stacking fault energy Suzuki segregation Mg VACANCY Al-Mg alloys

Stress/strain aging mechanisms in Al alloys from first principles被引量：1: 《Transactions of Nonferrous Metals Society of China》2014年第7期2130-2137,共8页罗康臧冰傅上江勇易丹青; Project(51171211)supported by the National Natural Science Foundation of China;Project(2014CB644001-2)supported by the National Basic Research Program of China; First-principles based calculations were carried out to explore the possible mechanisms of stress/strain aging in Al alloys. Potential effects of temperature and external stress/strain were evaluated on the solvus bou...; 关键词：stress aging solubility limit interface energy FIRST-PRINCIPLES

A first-principles study on interfacial properties of Ni(001)/Ni_3Nb(001)被引量：5: 《Transactions of Nonferrous Metals Society of China》2014年第5期1500-1505,共6页文志勤赵宇宏侯华王楠傅利韩培德; Project(2011DFA50520)supported by International Cooperation Project Supported by Ministry of Science and Technology of China;Projects(51204147,51274175)supported by the National Natural Science Foundation of China;Projects(2011-key6,2013-81)supported by Research Project Supported by Shanxi Scholarship Council of China;Projects(2013081017,2012081013)supported by International Cooperation Project Supported by Shanxi Province,China; The Ni （001） surface, Ni3Nb （001） surface and Ni （001）/Ni3Nb （001） interfaces were studied using the first-principles pseudopotential plane-wave method. The adhesion work, thermal stability and electronic stru...; 关键词：Ni3Nb FIRST-PRINCIPLES INTERFACE electronic structure

Experimental and first-principles investigation of crystal structure of powder metallurgy Al-1.1Sc and Al-2Sc alloys: 《Transactions of Nonferrous Metals Society of China》2013年第10期3020-3026,共7页Hamza Yasar OCAK Ercan UGUN Rahmi NAL; Al-1.1%Sc and A1-2%Sc （mass fraction） alloys were prepared using gas atomized alloy particles. Samples from consolidated alloys were analyzed by XRD for the determination of lattice parameters. Using these lattice p...; 关键词：A1-Sc alloy lattice constant elastic properties Ab initio calculations first principles

First-principles thermodynamics of metal-oxide surfaces andinterfaces:A case study review被引量：4: 《Transactions of Nonferrous Metals Society of China》2013年第1期180-192,共13页江勇许灿辉蓝国强; Project(51171211) supported by the National Natural Science Foundation of China;Project(NCET-10-0837) supported by the Chinese Ministry of Education's Supportive Program for New Century Excellent Talents in Universities;Project(2006BAE03B03) supported by the Chinese National Science and Technology Supportive Program; An important step for achieving the knowledge-based design freedom on nano-and interfacial materials is attained by elucidating the related surface and interface thermodynamics from the first principles so as to allow...; 关键词：metal oxide surface phase diagram interface phase diagram equilibrium crystal shape FIRST-PRINCIPLES THERMODYNAMICS

First-principles study of stacking fault energies in Ni_3Al intermetallic alloys被引量：5: 《Transactions of Nonferrous Metals Society of China》2012年第3期661-664,共4页温玉锋孙坚黄健; Project(50871065) supported by the National Natural Science Foundation of China;Projects(08DJ1400402,09JC1407200,10DZ2290904) supported by the Science and Technology Committee of Shanghai Municipality,China; The first-principles method based on the projector augmented wave method within the generalized gradient approximation was employed to calculate the superlattice intrinsic stacking fault（SISF） and complex stacking f...; 关键词：NI3AL superlattice intrinsic stacking fault complex stacking fault alloying element FIRST-PRINCIPLES

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