The Mg_(17)Al_(12)-phase,which is common and important in Mg-Al alloy,has long been regarded as a brittle phase in experiments but theoretical calculations report controversial results.To unravel why theoretical calcu...The Mg_(17)Al_(12)-phase,which is common and important in Mg-Al alloy,has long been regarded as a brittle phase in experiments but theoretical calculations report controversial results.To unravel why theoretical calculations report controversial results and determine whether Mg_(17)Al_(12)is brittle or ductile,density functional theory calculations on atomic level are performed to investigate mechanic properties of Mg_(17)Al_(12)without containing alloying elements and without taking the size effect.The results showed that the parameter k-point played critical role in the DFT-based elastic calculations.The convergent G/B ratio of Mg_(17)Al_(12)was about 0.52,suggesting that the Mg_(17)Al_(12)-phase was theoretically ductile although its ductility was poor.The chemical bonding in Mg_(17)Al_(12)was the mixture of metallic Mg-Mg bond and covalent Al-Al bond.The advantage of metallic bonding over covalent bonding provided a possible explanation for the ductility of Mg_(17)Al_(12).Possible reasons for the brittleness of Mg_(17)Al_(12)in experiments are also discussed.展开更多
Controllable synthesis of insertion-type anode materials with beneficial micro-and nanostructures is a promising approach for the synthesis of sodium-ion storage devices with high-reactivity and excellent electrochemi...Controllable synthesis of insertion-type anode materials with beneficial micro-and nanostructures is a promising approach for the synthesis of sodium-ion storage devices with high-reactivity and excellent electrochemical performance.In this study,we developed a sacrificial-templating route to synthesize TiO_(2)@N-doped carbon nanotubes(TiO_(2)@NC-NTs)with excellent electrochemical performance.The asprepared mesoporous TiO_(2)@NC-NTs with tiny nanocrystals of anatase TiO_(2) wrapped in N-doped carbon layers showed a well-defined tube structure with a large specific surface area of 198 m^(2) g^(-1) and a large pore size of~5 nm.The TiO_(2)@NC-NTs delivered high reversible capacities of 158 m A h g^(-1) at 2 C(1 C=335 m A g^(-1))for 2200 cycles and 146 m A h g^(-1) at 5 C for 4000 cycles,as well as an ultrahigh rate capability of up to 40 C with a capacity of 98 m A h g^(-1).Even at a high current density of 10 C,a capacity of 138 m A h g^(-1) could be delivered over 10,000 cycles.Thus,the synthesis of mesoporous TiO_(2)@NC-NTs was demonstrated to be an efficient approach for developing electrode materials with high sodium storage and long cycle life.展开更多
基金supported by National Natural Science Foundation of China(Grant No.51878246,51975183)
文摘The Mg_(17)Al_(12)-phase,which is common and important in Mg-Al alloy,has long been regarded as a brittle phase in experiments but theoretical calculations report controversial results.To unravel why theoretical calculations report controversial results and determine whether Mg_(17)Al_(12)is brittle or ductile,density functional theory calculations on atomic level are performed to investigate mechanic properties of Mg_(17)Al_(12)without containing alloying elements and without taking the size effect.The results showed that the parameter k-point played critical role in the DFT-based elastic calculations.The convergent G/B ratio of Mg_(17)Al_(12)was about 0.52,suggesting that the Mg_(17)Al_(12)-phase was theoretically ductile although its ductility was poor.The chemical bonding in Mg_(17)Al_(12)was the mixture of metallic Mg-Mg bond and covalent Al-Al bond.The advantage of metallic bonding over covalent bonding provided a possible explanation for the ductility of Mg_(17)Al_(12).Possible reasons for the brittleness of Mg_(17)Al_(12)in experiments are also discussed.
基金the financial support provided by internal reseach funding of Khalifa University of Science and Technology,United Arab Emirates(Grant No.CIRA-2018-16)。
文摘Controllable synthesis of insertion-type anode materials with beneficial micro-and nanostructures is a promising approach for the synthesis of sodium-ion storage devices with high-reactivity and excellent electrochemical performance.In this study,we developed a sacrificial-templating route to synthesize TiO_(2)@N-doped carbon nanotubes(TiO_(2)@NC-NTs)with excellent electrochemical performance.The asprepared mesoporous TiO_(2)@NC-NTs with tiny nanocrystals of anatase TiO_(2) wrapped in N-doped carbon layers showed a well-defined tube structure with a large specific surface area of 198 m^(2) g^(-1) and a large pore size of~5 nm.The TiO_(2)@NC-NTs delivered high reversible capacities of 158 m A h g^(-1) at 2 C(1 C=335 m A g^(-1))for 2200 cycles and 146 m A h g^(-1) at 5 C for 4000 cycles,as well as an ultrahigh rate capability of up to 40 C with a capacity of 98 m A h g^(-1).Even at a high current density of 10 C,a capacity of 138 m A h g^(-1) could be delivered over 10,000 cycles.Thus,the synthesis of mesoporous TiO_(2)@NC-NTs was demonstrated to be an efficient approach for developing electrode materials with high sodium storage and long cycle life.
