FIRST-PRINCIPLES

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Effect of phase decomposition on the mechanical properties of Ti-Zr-Nb-Ta-Mo multi-principal element alloys
《Journal of Materials Science & Technology》2024年第32期206-221,共16页Weiji Lai Xueyang Zhao Yanliang Yi Zheng Li Guodong Sun Deqiang You Wei Li Zhizhong Li Xiaojian Wang 
supported by the Guangdong Basic and Applied Basic Research Foundation(Nos.2022A1515220040,2023A1515220021,and 2024A1515012353);the China Postdoctoral Science Foundation(No.2023M741370);the National Natural Sci-ence Foundation of China(No.52005217);the University Re-search Platform and Research Projects of Guangdong Education De-partment(No.2022ZDZX3003);The first-principles research is also supported by the Dongguan AIPU Technology Company Limited.
Body-centered cubic Ti-Zr-Nb-Ta-Mo multi-principal element alloys(MPEAs),boasting a yield strength ex-ceeding one gigapascal,emerge as promising candidates for demanding structural applications.However,their limited t...
关键词：Multi-principal element alloys Phase decomposition Grain boundar FIRST-PRINCIPLES 
Discovering the ultralow thermal conductive A_(2)B_(2)O_(7)-type high-entropy oxides through the hybrid knowle dge-assiste d data-driven machine learning被引量：2
《Journal of Materials Science & Technology》2024年第1期131-142,共12页Ying Zhang Ke Ren William Yi Wang Xingyu Gao Ruihao Yuan Jun Wang Yiguang Wang Haifeng Song Xiubing Liang Jinshan Li 
supported by National defense ba-sic scientific research(Grant Nos.2022-JCKY-JJ-1086 and 211-CXCY-N103-03-04-00).
Lattice engineering and distortion have been considered one kind of effective strategies for discovering advanced materials.The instinct chemical flexibility of high-entropy oxides(HEOs)motivates/accelerates to tailor...
关键词：High-entropy oxides Thermal conductivity PYROCHLORE Key physical parameter FIRST-PRINCIPLES 
A revisit to the role of Mo in an MP35N superalloy:An experimental and theoretical study
《Journal of Materials Science & Technology》2023年第26期60-70,共11页Qing Cheng Jinyong Mo Xiaoqing Li Xiandong Xu 
financially supported by the Young Scientists Fund of the National Natural Science Foundation of China(No.52001120);the Hunan Provincial National Science Fund for Distin-guished Young Scholars(No.2022JJ10015);the State Key Labora-tory of Advanced Metals and Materials(No.2021-Z09);the Univer-sity of Science&Technology Beijing,China.X.Q.Li was supported by the Swedish Research Council(No.2020-03736);funded by the Swedish Research Council through grant agreement(No.2018-05973)。
Molybdenum(Mo)has been recognized as an essential alloying element of the MP35N(Co_(35.4)Cr_(22.9)Ni_(35.5)Mo_(6.2),at.%)superalloy for enhancing strength and corrosion resistance.However,a full understanding of the a...
关键词：Mo addition Solid solution strengthening Grain boundary softening Local lattice distortion First-principles simulations Stacking fault energy Deformation twin 
Characterization and modeling studies towards Al_(3)Ti/Mg interfaces in Ti reinforced AZ31 alloys
《Journal of Materials Science & Technology》2023年第16期197-206,共10页Longke Bao Shengli Han Shengkun Xi Yuhui Zhang Cuiping Wang Kaihong Zheng Rongpei Shi Xingjun Liu Fusheng Pan 
supported by the Guangdong Major Project of Basic and Applied Basic Research(No.2020B0301030006);the financial support from the open research fund of Songshan Lake Materials Laboratory(2021SLABFK06)and start-up funding from Harbin Institute of Technology(Shenzhen).
The interfaces between in-situ Al3Ti particles and magnesium(Mg)matrix are crucial role in highperformance titanium(Ti)reinforced AZ31 alloy.Herein,the interfaces between Al3Ti particles and the Mg matrix are fabricat...
关键词：Ti/AZ31 alloy Mg/Al_(3)Ti interface HAADF-STEM First-principles computation 
Two-dimensional interface superstructures assembled by well-ordered solute atoms
《Journal of Materials Science & Technology》2023年第11期253-259,共7页Peijun Yang Shanshan Li Hongbo Xie Jianfeng Jin Chuangwei Liu Hucheng Pan Yuping Ren Weitao Jia Yaping Zong Gaowu Qin 
financially supported by the National Key Research and Development Program of China(No.2021YFB3701002);the National Natural Science Foundation of China(No.52101129);the Fundamental Research Funds for the Central Universities(Nos.N2202013 and N2007011).
Segregation of solutes/impurities in the interfaces plays a decisive role in material performances.However,the segregation of solutes/impurities remains elusive due to the diversity of interfacial structures.Here,in a...
关键词：Magnesium alloy Interfacial segregation Molecular dynamics FIRST-PRINCIPLES HAADF-STEM 
Effect of Zr on phase separation,mechanical and corrosion behavior of heterogeneous CoCrFeNiZr_(x) high-etropy alloy被引量：8
《Journal of Materials Science & Technology》2022年第14期76-85,共10页Wu Qi Wenrui Wang Xiao Yang Lu Xie Jiaming Zhang Dongyue Li Yong Zhang 
supported by the National Key R&D Program of China(Grant No.2020YFA0405700);the Inner Mongolia Science and Technology Major Project(No.2020ZD0011)。
CoCrFeNi high entropy alloy(HEA)has attracted extensive attention due to its excellent corrosion resistance,but the low strength limits its engineering application prospects.In order to develop CoCrFeNi based HEAs wit...
关键词：High-entropy alloy Microstructure Corrosion resistance FIRST-PRINCIPLES Work function 
Improved electromagnetic dissipation of Fe doping LaCoO_(3)toward broadband microwave absorption被引量：11
《Journal of Materials Science & Technology》2022年第10期92-100,共9页Fan Wang Weihua Gu Jiabin Chen Qianqian Huang Mingyang Han Gehuan Wang Guangbin Ji 
fnancial support from the National Natural Science Foundation of China(No.51971111)。
Perovskite LaCoO_(3)is of great potential in electromagnetic wave absorption considering its outstanding dielectric loss as well as the existing magnetic response with the magnetic doping.However,the dissipation mecha...
关键词：Perovskites LaCoO_(3) Magnetic doping FIRST-PRINCIPLES Electromagnetic wave absorption Broad bandwidth 
Plasticity-induced stacking fault behaviors ofγ'precipitates in novel CoNi-based superalloys被引量：1
《Journal of Materials Science & Technology》2021年第31期20-29,共10页W.-W.Xu G.H.Yin Z.Y.Xiong Q.Yu T.Q.Gang L.J.Chen 
financially supported by the National Natural Science Foundation of China(No.51601161);the Youth Innovation Fund Project of Xiamen(No.3502Z20206057);the Natural Science Foundation of Fujian Province of China(No.2020J01051)。
Implementation of novelγ/γ'Co-based superalloys with higher strength and improved creep durability is a challenging task for researchers.The lack of atomic-level understanding of plastic deformation behavior has ser...
关键词：Co-based superalloys Stacking fault energy Creep resistance First-principles method 
Mechanism and morphology evolution of the O phase transformation in Ti-22Al-25Nb alloy被引量：2
《Journal of Materials Science & Technology》2021年第30期97-106,共10页Zong Yingying Wang Jiwei Shao Bin Tang Wei Shan Debin 
the financial support from the National Natural Science Foundation of China under Grant No.52005129。
The phase transformation and microstructure in Ti-22Al-25Nb alloy are extremely complex.In this work,the morphology evolution of the O phase during the heating and cooling process was investigated by electron backscat...
关键词：Ti-22Al-25Nb alloy Phase transformation MICROSTRUCTURE O phase FIRST-PRINCIPLES 
Unravelling the metal borides evolution in the transient liquid phase bonding of Ni-based alloys via high-throughput transmission electron microscopy and first-principles thermo-kinetic calculations
《Journal of Materials Science & Technology》2021年第26期118-128,共11页Kewu Bai Ming Lin 
financially supported by the National Supercomputing Centre Singapore for the use of its high-performance computing facilities;the financial support from grant A1898b0043 sponsored by the Agency for Science,Technology and Research(ASTAR),Singapore;the financial support from ASTAR Metal Alloy Design and Synthesis program(SC25/18-8R1715-PRJ1)。
The understanding of temperature and time-dependent metal borides precipitation/dissolution is crucial for the design of the transient liquid phase(TLP)bonding process of Ni-based alloys.It however remains elusive des...
关键词：Ni-based superalloy Transmission electron microscopy Transient liquid bonding Precipitation Kinetics 
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