FIRST_PRINCIPLES

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Structure stability, electronic property and voltage profile of LiFe_(1-n)NnP_(1-m)M_(m)O_(4) olivine cathode material被引量：2
《Rare Metals》2021年第12期3512-3519,共8页Zhi-Hong Cui Xue-Feng Lu Jian-Hua Luo Xin Guo Hong-Tao Xue Fu-Ling Tang 
financially supported by the National Natural Science Foundation of China (No. 51662026);the Graduate Research Exploration Project and the Joint Fund between Shenyang National Laboratory for Materials Science and State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals (No. 18LHPY001)。
First-principles computational studies under density functional theory(DFT) framework were used to investigate the structural stability, conductivity and voltage profile of LiFe_(1-n)NnP_(1-m)M_(m)O_(4)(N, M = Si or S...
关键词：Energy storage materials First principles Battery cathode LiFePO_(4) Doping Electronic properties 
First principles study of Fenton reaction catalyzed by FeOCl:reaction mechanism and location of active site被引量：2
《Rare Metals》2019年第8期783-792,共10页Xuan-Xuan Ji Hai-Feng Wang Pei-Jun Hu 
financially supported by the National Natural Science Foundation of China(Nos.21622305 and21333003);the Young Elite Scientist Sponsorship Program by China Association for Science and Technology(No.YESS20150131);"Shu Guang"Project supported by Shanghai Municipal Education Commission and Shanghai Education Development Foundation(No.17SG30);the Fundamental Research Funds for the Central Universities(No.WJ1616007)
Fe-based solid catalysts in promoting Fenton reaction to generate ·OH radical has drawn much attention,and interestingly,FeOCl was reported to have superior activity compared with the traditional Fe2 O3 catalysts.How...
关键词：FENTON reaction FeOCl Density functional theory H2O2 Active SITE 
First principles application for mechanical properties of Ti-doped W particles enhanced U matrix composite被引量：2
《Rare Metals》2018年第9期815-822,共8页Jian-Bo Qi Li-Li Ru Guang-Xin Wu Jie-Yu Zhang Kuo-Chih Chou 
financially supported by the National Natural Science Foundation of China(Nos.51074103 and 51104098);shanghai university scientific selection and cultivation for outstanding young teachers in special fund and Innovation Program of Shanghai University (SDCX2012011)
The stability, bonding, work of adhesion and electronic structure of the U/W interface with and without Ti were investigated by first principles to explore the me- chanical properties of W particles enhanced U-Ti allo...
关键词：First principles U/W interface DIFFUSE Work of adhesion Electronic structure 
Electronic and magnetic properties of Cd-doped zigzag AlN nanoribbons from first principles被引量：1
《Rare Metals》2016年第10期771-778,共8页Razieh Beiranvand 
financially supported by the Research of the Ayatollah Alozma Boroujerdi University(No. 92-1012)
The effect of Cd impurity on the electronic structure and magnetic properties of hydrogen-terminated AlN nanoribbons with zigzag edges （ZAINNRs） was in- vestigate using the band structure results obtained through th...
关键词：Electronic properties Zigzag AlN nanoribbon Magnetic properties Density functionaltheory Full potential linearized augmented plane wave 
Synthesis of Ti_3AlC_2 by SHS and thermodynamic calculation based on first principles被引量：2
《Rare Metals》2015年第2期107-110,共4页Chun-Cheng Zhu Jia Zhu Hua Wu Hong Lin 
financially supported by the National Natural Science Foundation of China (No. 51172057);the Science Innovate Talents Special Foundation of Harbin (No. 2011RXXG011);the Key Laboratory of Functional Inorganic Material Chemistry (Heilongjiang University), Ministry of Education
In this paper, a self-propagating high-temperature combustion synthesis with the pseudo-hot isostatic pressing process（SHS/PHIP） was employed to fabricate high-pure Ti_3AlC_2（φ 240 mm）. In addition, the first pri...
关键词：Ti_3AlC_2 Combustion synthesis THERMODYNAMICS 
Magnetism and work function of Ni-Cu alloys as metal gates被引量：1
《Rare Metals》2012年第2期130-134,共5页Cheng, Yanming  Zheng, Yongping  Huang, Xu  Zhong, Kehua  Chen, Zhigao  Huang, Zhigao 
supported by National Natural Science Foundation of China (No. 11074039);National Key Project for Basic Research of China (No. 2011CBA00200)
The magnetism and work function of pure Ni(001) and Ni-Cu slab alloys were investigated using first-principles methods based on density functional theory. The calculated results reveal that both magnetic moments and w...
关键词：first principles MAGNETISM work function 
Electronic structure and properties of LaNi_5 compound from first principles被引量：2
《Rare Metals》2010年第4期351-354,共4页WU Yeqiong YAN Mufu 
the National Natural Science Foundation of China (Nos 50871035 and 70701012);the Doctoral Fund of the Ministry of Education of China (No 20060213017) for financial support of this research
The energy, electronic structure, and magnetic and mechanical properties of LaNi5 compound have been studied by the first-principles method based on the density functional theory. The results show that the calculated ...
关键词：LANI5 mechancal properties first-pincioles electronic structure 
First principles study on effect of lanthanum on nitrogen diffusion in ε-Fe_3N phase
《Rare Metals》2007年第S1期251-254,共4页WU Yeqiong,and YAN Mufu School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,China 
The work is financially supported by the National Natural Science Foundation of China(No 50471019);the PhD Program Foundation of Ministry of Education of China ( No 20060213017);National Defence Key Laboratory Foundation ( No 9140C500404070C5007)
The effect of lanthanum(La) on nitrogen atom diffusion in ε-Fe3N phase produced during nitriding with and without rare earth addition were studied based on the density function theory of first principles and the quan...
关键词：first principles LANTHANUM NITROGEN DIFFUSION ε-Fe_3N phase 
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