FIRST-PRINCIPLES

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相关作者：赵宇宏韩培德张莉李平邓胜华更多>>
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Unveiling the role of high-order anharmonicity in thermal expansion: A first-principles perspective
《Chinese Physics B》2025年第4期212-219,共8页Tianxu Zhang Kun Zhou Yingjian Li Chenhao Yi Muhammad Faizan Yuhao Fu Xinjiang Wang Lijun Zhang 
Project supported by the National Natural Science Foundation of China(Grant No.62125402).
Thermal expansion is crucial for various industrial processes and is increasingly the focus of research endeavors aimed at improving material performance.However,it is the continuous advancements in first-principles c...
关键词：high-order anharmonicity Grüneisen parameter thermal expansion first-principles calculations 
First-principles insights into the high-pressure stability and electronic characteristics of molybdenum nitride
《Chinese Physics B》2025年第3期142-150,共9页Tao Wang Ming-Hong Wen Xin-Xin Zhang Wei-Hua Wang Jia-Mei Liu Xu-Ying Wang Pei-Fang Li 
Project supported by the National Natural Science Foundation of China(Grant No.11964026);the Natural Science Foundation of Inner Mongolia,China(Grant Nos.2019MS01010 and 2023LHMS01014);Higher Educational Scientific Research Projects of Inner Mongolia(Grant Nos.NJZZ19145 and NJZZ22470);the Educational Scientific Research Project of Liaoning Province(Grant No.LJKZ0452);the Doctoral Starting up Foundation of Inner Mongolia Minzu University of Science and Technology(Grant No.BSZ023);Inner Mongolia Autonomous Region Youth Capacity Improvement Project(Grant No.GXKY22157);Higher Physics Major Teaching Steering Committee of the Ministry of Education Project(Grant No.JZW-23-GT-21)。
Molybdenum nitride,renowned for its exceptional physical and chemical properties,has garnered extensive attention and research interest.In this study,we employed first-principles calculations and the CALYPSO structure...
关键词：molybdenum nitride CALYPSO crystal structure high pressure 
Effect of Ti Additions on Mechanical and Thermodynamic Properties of W-Ti Alloys: A First-principles Study
《Journal of Wuhan University of Technology(Materials Science)》2025年第1期246-257,共12页ZHANG Jian NIE Wei HUANG Jin ZHU Ke LIU Ruxia ZHANG Ruizhi LUO Guoqiang SHEN Qiang 
Funded by National Key R&D Program of China(No.2021YFB3802300);the National Natural Science Foundation of China(No.52171045);the Joint Fund(No.8091B022108)。
The mechanical and thermodynamic properties of W-Ti alloys(including W_(15)Ti_(1),W_(14)Ti_(2),W_(12)Ti_(4) and W_(8)Ti_(8) alloys)were investigated by the first-principles approach based on density functional theory....
关键词：FIRST-PRINCIPLES mechanical properties thermodynamic properties tungsten-titanium alloys 
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 
Enhancing Oxygen Reduction Reaction Electrocatalytic Performance of Nickel-Nitrogen-Carbon Catalysts through Coordination Environment Engineering
《Chinese Journal of Chemistry》2025年第3期297-307,共11页Hui-Jian Zou Yan Leng Chen-Shuang Yin Xikun Yang Chun-Gang Min Feng Tan Ai-Min Ren 
supported by Scientific and Technological Project of Yunnan Precious Metals Laboratory(No.YPML-2023050234);Major Science and Technology Programs of Yunnan(Nos.202302AH360001 and 202307AC110005).
Single-atom catalysts(SACs)have attracted significant attention due to their high atomic utilization and tunable coordination environment.However,the catalytic mechanisms related to the active center and coordination ...
关键词：Nickel-nitrogen-carbon Axial ligands N-defect FIRST-PRINCIPLES Oxygen evolution reaction Oxygen reduction reaction Local coordination environment ELECTROCATALYSIS 
The Hugoniot curve and sound velocity of forsterite to 1200 GPa被引量：1
《Geoscience Frontiers》2025年第1期313-320,共8页Jian Song Liang Sun Huan Zhang Xiaoxi Duan Zanyang Guan Lu Zhang Xiaokang Feng Weiming Yang Hao Liu Mengsheng Yang Yulong Li Dong Yang Zhebin Wang Jiamin Yang Wenge Yang Toshimori Sekine Youjun Zhang Zongqing Zhao Zhongqing Wu 
the financial support from the Natural Science Foundation of China(41925017);Toshimori Sekine acknowledges the financial support from Shanghai Key Laboratory of Material Frontiers Research in Extreme Environments,China(No.22dz2260800);Shanghai Science and Technology Committee,China(No.22JC1410300);the financial support from the Sichuan Science and Technology Program(No.2023NSFSC1910).
The comprehension of the composition and physical state of the deep interiors of large planets,as well as the impact events pertinent to planetary formation and evolution,necessitates an understanding of the propertie...
关键词：FORSTERITE HUGONIOT Sound velocity First-principles molecular dynamics Shock compression Lateral release 
A first-principles molecular dynamics study of molecular hydrogen diffusion in Fe-free olivine
《Geoscience Frontiers》2025年第1期347-353,共7页Haibo Liu Baohua Zhang Hongzhan Fei Lei Liu 
supported by the National Natural Science Foundation of China for Distinguished Young Scholars(42325203).
Molecular hydrogen(H_(2))may be an important form of water in nominally anhydrous minerals in the Earth’s mantle and plays a critical role in mantle water cycle,but the transport properties of H2 remain unclear.Here,...
关键词：First principles calculations Molecular dynamics Molecular hydrogen Diffusion coefficient OLIVINE Upper mantle 
Equation of state and thermodynamic properties of liquid Fe-O in the Earth’s outer core
《Geoscience Frontiers》2025年第1期265-273,共9页Miaoxu Xie Jie Fu Anatoly B.Belonoshko 
supported by the National Natural Science Foundation of China(NSFC)(Grant No.11804175);the Program for Science and Technology Innovation Team in Zhejiang(Grant No.2021R01004);the Natural Science Foundation of Ningbo(Grant No.2021J099).
Equation of state(EoS)plays a crucial role in the prediction of the composition of the outer core.Here,we calculated pressure(P)-volume(V)-temperature(T)data of liquid iron-oxygen alloys(Fe-X wt.%O,X=0,2.8,6.1,and 9.9...
关键词：Equation of state First-principles molecular dynamics Liquid iron-oxygen alloys Thermodynamic properties 
First-principles investigation of adhesion strength and interfacial bonding in Mg/X(X=Ti,Zr,Hf,V,Nd,Cr,Mo,Mn,and Fe)interface
《Journal of Magnesium and Alloys》2025年第1期83-89,共7页Longke Bao Zhifu Yao 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 Guangdong Basic and Applied Basic Research Foundation[Grant No.2021B1515120071];R.Shi would like to thank the financial support from the open research fund of Songshan Lake Materials Laboratory(2021SLABFK06)and start-up funding from Harbin Institute of Technology(Shenzhen).
Magnesium alloys have gained extensive applications across various industries,including aerospace,transportation,and civil construction,owing to their excellent combinations of high specific strength and stiffness[1]....
关键词：adhesion strength interfacial bonding aluminum alloys industrial applications SOLUBILITY strengthening phases alloying elements Mg X interfaces 
Uncovering the oxidation mechanism of sphalerite(ZnS)in the absence and presence of water:A first-principles investigation
《International Journal of Mining Science and Technology》2025年第1期149-157,共9页Yuanjia Luo Wei Sun Haisheng Han Jian Peng Feng Jiang 
supported by the Postdoctoral Fellowship Program(Grade A)of China Postdoctoral Science Foundation(No.BX20240429);the National Science and Technology Major Project of the Ministry of Science and Technology of China(No.2024ZD1004007);the National Key R&D Program of China(Nos.2022YFC2904502 and 2022YFC2904501);the National Natural Science Foundation of China(No.52204298);the Major Science and Technology Projects in Yunnan Province(No.202202AB080012);the High Performance Computing Center of Central South University。
Herein,a first-principles investigation was innovatively conducted to research the surface oxidation of ZnS-like sphalerite in the absence and presence of H_(2)O .The findings showed that single O_(2) was preferred to...
关键词：FIRST-PRINCIPLES Oxidation SPHALERITE H_(2)O Lower energy barrier 
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