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Density functional theory study on hydrogenation mechanism in catalyst-activated Mg(0001) surface WU Guang-xin(吴广新)1, LIU Su-xia(刘素霞)1, ZHANG Jie-yu(张捷宇)1, WU Yong-quan(吴永全)1, LI Qian(李 谦... of Fe3O4 catalyst is known to substantially improve the adsorption and desorption thermodynamics and kinetics of Mg-based materials. Using density functional theory in combination with nudged elastic......
; Abstract: Based on the pseudo potential plane-wave method of density functional theory (DFT), Ti1-xNbxAl (x=0, 0.062 5, 0.083 3, 0.125, 0.250) crystals’ geometry... are based on pseudo-potential plane wave method of density functional theory (DFT). BFGS (Broyden-Fcetcher-Goldfarb-Shanne) algorithm is used to relax the crystal structures, and the exchange......
J. Cent. South Univ. (2017) 24: 2288-2293 DOI: https://doi.org/10.1007/s11771-017-3640-4 Electronic structure and flotability of gold-bearing pyrite: A density functional theory study LIU Dan(刘丹... of pyrite were theoretically investigated and fully discussed by performing density functional theory (DFT). The calculated incorporation energy shows that gold would most likely exist in pyrite via......
Effect of N-substituents on performance of thiourea collectors by density functional theory calculations LIU Guang-yi(刘广义), ZHONG Hong(钟 宏), XIA Liu-yin(夏柳荫), WANG Shuai(王 帅...; Abstract: Using density functional methods, some......
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evolution of (n=3–22) clusters using a genetic algorithm and density functional theory method [J]. Solid State Communications, 2007, 144(3): 174–179. [25] PEREIRO M, BALDOMIR D. Structure of small... J. Cent. South Univ. (2018) 25: 772-782 DOI: https://doi.org/10.1007/s11771-018-3782-z Density functional investigation on structural and electronic properties of small bimetallic PbnAgn (n=2–12......
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J. Cent. South Univ. Technol. (2011) 18: 1493-1501 DOI: 10.1007/s11771-011-0865-5 Synthesis of fractal geometry and CAGD models for multi-scale topography modelling of functional surfaces WANG... ? Central South University Press and Springer-Verlag Berlin Heidelberg 2011 Abstract: In order to support the functional design and simulation and the final fabrication processes for functional......
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J. Cent. South Univ. (2019) 26: 2961-2973 DOI: https://doi.org/10.1007/s11771-019-4228-y Tribological and wear performance of centrifuge cast functional graded copper based composite at dry sliding...-Verlag GmbH Germany, part of Springer Nature 2019 Abstract: Non lubricated slide performance of functional grade copper matrix composite, fabricated using horizontal centrifuge cast technique......