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• First-principles lattice stability of Fe, Ru and Os

  来源： 《中南大学学报(英文版)2009年第2期》——陶辉锦 尹健

  ;                          First-principles lattice stability of Fe, Ru... pseudo-potential plane wave method, and compared with those of the first-principles projector augmented wave (PAW) method, CALPHAD method and experimental data. The results show that the lattice......

• First-principles study for surface tension and depolarizing effect on ferroelectric properties of BaTiO₃ nanowires

  来源： 《中国有色金属学报(英文版)2009年第6期》——蔡孟秋 DU Yong 黄伯云

  ­­ First-principles study for surface tension and depolarizing effect on ferroelectric properties of BaTiO3 nanowires CAI Meng-qiu(蔡孟秋), DU Yong(杜 勇), HUANG Bai-yun(黄伯云) State Key... be considerably enhanced due to the nanosize confinement by the first-principles calculations. The spontaneous polarization in a fully-relaxed BaTiO3 NW with 2.0 nm in diameter is 1.18 times higher than......

• First-principles Calculation Assisted Thermodynamic Modeling of Ti-Co-Cu Ternary System

  来源： 《JOURNAL OF MATERIALS SCIENCE TECHNOLOG2010年第4期》——Y.J. Yang), X.M. Tao), W.J. Zhu), Z.H. Long), H.S. Liu,) and Z.P. Jin,) ) School of Materials Science and Engineering, Central South University, Changsha , China ) Key Lab of Non-ferrous Metal Science and Engineering, Ministry of Education, Changsha , China

  First-principles Calculation Assisted Thermodynamic Modeling of Ti-Co-Cu Ternary SystemY.J. Yang1), X.M. Tao1), W.J. Zhu1), Z.H. Long1), H.S. Liu1,2) and Z.P. Jin1,2) 1) School of Materials Science...="ChDivSummary">Thermodynamic assessment of Ti-Co-Cu ternary system has been carried out by combining first-principle calculation and CALPHAD method. Firstly, formation enthalpies of stable......

• First-principles investigation of cohesive energy and electronic structure in vanadium phosphides

  来源： 《中南大学学报(英文版)2012年第7期》——杨振华 王先友 苏旭平

  J. Cent. South Univ. (2012) 19: 1796-1801  DOI: 10.1007/s11771-012-1210-3 First-principles investigation of cohesive energy and electronic structure in vanadium phosphides YANG Zhen-hua(杨振华)1... Province (Xiangtan University), Xiangtan 411105, China ? Central South University Press and Springer-Verlag Berlin Heidelberg 2012 Abstract: First-principles calculations based on the density-functional......

• Adhesion at cerium doped metal-ceramic α-Fe/WC interface:A first-principles calculation

  来源： 《Journal of Rare Earths2019年第7期》——Guiying Yang Yan Liu Zongqiu Hang Naiyuan Xi Hao Fu Hui Chen

  Adhesion at cerium doped metal-ceramic α-Fe/WC interface:A first-principles calculationGuiying Yang,Yan Liu,Zongqiu Hang,Naiyuan Xi,Hao Fu,Hui Chen摘 要:Electronic structure, stability and bonding strength of a-Fe/WC interfaces between Ce-doped and undoped WC cermet coating were investigated by first-principles methodology based on densityfunctional......

• Adhesion at cerium doped metal-ceramic α-Fe/WC interface:A first-principles calculation

  来源： 《JOURNAL OF RARE EARTHS2019年第7期》——Guiying Yang Yan Liu Zongqiu Hang Naiyuan Xi Hao Fu Hui Chen

  Adhesion at cerium doped metal-ceramic α-Fe/WC interface:A first-principles calculationGuiying Yang,Yan Liu,Zongqiu Hang,Naiyuan Xi,Hao Fu,Hui Chen摘 要:Electronic structure, stability and bonding strength of a-Fe/WC interfaces between Ce-doped and undoped WC cermet coating were investigated by first-principles methodology based on densityfunctional......

• 铝电解PFC_s生成过程：F在炭阳极上吸附实验与第一性原理研究

  来源： 《中南大学学报(自然科学版)2020年第12期》——张红亮 孙珂娜 王景坤

  一性原理研究[J]. 功能材料, 2018, 49(10): 10098-10103. TAN Xin, CHEN Luhua, LIU Yaoyao, et al. First-principles study on surface absorption of alkali metal atoms on double-vacancy defect graphene[J]. Journal of Functional Materials, 2018, 49(10): 10098-10103. [18] 宋述鹏, 贾娜娜, 龚铁夫, 等. Fe, Co, Ni掺杂石墨烯表面吸附C2H4的第一性原理研究[J]. 原子与分子物理学报, 2019, 36(4): 710-716. SONG Shupeng, JIA Nana, GONG Tiefu, et al. First-principles......

• Effect of boron/nitrogen co-doping on transport properties of C60 molecular devices

  来源： 《中南大学学报(英文版)2013年第4期》——WU Xiao-zan(伍晓赞) HUANG Guang-hui(黄光辉) TAO Qing-bin(陶庆斌) XU Hui(徐慧)

  ; molecular device; electronic transport property; first-principles calculation... method and first-principles calculations, the electronic transport properties of doped C60 molecular devices were investigated. It is revealed that the C60 molecular devices show the metal behavior due......

• First-principles calculation of structural and thermodynamic properties of titanium boride

  来源： 《中南大学学报(英文版)2011年第6期》——李燕峰 徐慧 夏庆林 刘小良

  J. Cent. South Univ. Technol. (2011) 18: 1773-1779 DOI: 10.1007/s11771-011-0901-5   First-principles calculation of structural and thermodynamic properties of titanium boride LI Yan-feng(李燕峰)1... experimental error. References [1] HAN Yan-feng, DAI Yong-bing, SHU Da, WANG Jun, SUN Bao-de. First-principles study of TiB2(0001) surfaces [J]. Journal of Physics: Condensed Matter, 2006, 18(17......

• Structural, thermodynamics and elastic properties of Mg₁₇Al₁₂, Al₂Y and Al₄Ba phases by first-principles calculations

  来源： 《中南大学学报(英文版)2012年第6期》——黄志伟 赵宇辉 侯华 赵宇宏 牛晓峰 韩培德

  by first-principles calculation [J]. Intermetallics, 1999, 7(2): 179-184. [25] DENG Yong-he, WANG Tao-fen, ZHANG Wei-bing. Crystal structure of Mg3Pd from first-principles calculations [J]. Trans...J. Cent. South Univ. (2012) 19: 1475-1481 DOI: 10.1007/s11771-012-1164-5 Structural, thermodynamics and elastic properties of Mg17Al12, Al2Y and Al4Ba phases by first-principles calculations HUANG......