The constructed potential-pH diagrams of Li-Ni(Co,Mn)-H2O system indicate that the LiNiO2,LiCoO2 and LiMnO2 are thermodynamically stable in aqueous solution within the temperature range of 25-200°C and the activi...The constructed potential-pH diagrams of Li-Ni(Co,Mn)-H2O system indicate that the LiNiO2,LiCoO2 and LiMnO2 are thermodynamically stable in aqueous solution within the temperature range of 25-200°C and the activity range of 0.01-1.00.A predominant co-region of LiNiO2,LiCoO2 and LiMnO2 oxides(Li-Ni-Co-Mncomposite oxide)is found in the Li-Ni-Co-Mn-H2O potential-pH diagrams,in which the co-precipitation region expands towards lower pH with rising temperature,indicating the enhanced possibility of synthesizing Li-Ni-Co-Mn composite oxide in aqueous solution.The experimental results prove that it is feasible to prepare the LiNi0.5Co0.2Mn0.3O2 cathode materials(NCM523)by an aqueous routine.The as-prepared lithiated precursor and NCM523 both inherit the spherical morphology of the hydroxide precursor and the obtained NCM523 has a hexagonalα-NaFeO2 structure with good crystallinity.It is reasonable to conclude that the aqueous routine for preparing NCM cathode materials is a promising method with the guidance of the reliable potential-pH diagrams to some extent.展开更多
Nb-doped TiAl alloys exhibit excellent mechanical properties at high temperatures,and the underlying mechanism and optimal doping amount remain elusive.Molecular dynamics simulation is helpful to clarify these problem...Nb-doped TiAl alloys exhibit excellent mechanical properties at high temperatures,and the underlying mechanism and optimal doping amount remain elusive.Molecular dynamics simulation is helpful to clarify these problems,but most of the existing interatomic potentials are limited to the Ti-Al binary system and lack interatomic potentials for doped alloys.Here,an intera-tomic potential of Nb-Al-Ti ternary systems based on the modified embedded-atom method was developed.The ternary potential can accurately predict the structure and thermodynamic properties of the Nb-Al-Ti system.The potential shows that the optimal Nb content for high-temperature strength-ductility synergy of TiAl single crystals is 8%,consistent with the amount of miracle synthesis of TiAl single crystals.Tensile simulations further show that the developed potential can make an effective prediction at high temperatures,indicating the potential for the development and applications of high-temperature Nb-Al-Ti ternary systems.展开更多
基金Project(FA2019015) supported by the Government of Chongzuo,Guangxi Zhuang Autonomous Region,ChinaProject(AD18281073) supported by Science and Technology Department of Guangxi Zhuang Autonomous Region,China
文摘The constructed potential-pH diagrams of Li-Ni(Co,Mn)-H2O system indicate that the LiNiO2,LiCoO2 and LiMnO2 are thermodynamically stable in aqueous solution within the temperature range of 25-200°C and the activity range of 0.01-1.00.A predominant co-region of LiNiO2,LiCoO2 and LiMnO2 oxides(Li-Ni-Co-Mncomposite oxide)is found in the Li-Ni-Co-Mn-H2O potential-pH diagrams,in which the co-precipitation region expands towards lower pH with rising temperature,indicating the enhanced possibility of synthesizing Li-Ni-Co-Mn composite oxide in aqueous solution.The experimental results prove that it is feasible to prepare the LiNi0.5Co0.2Mn0.3O2 cathode materials(NCM523)by an aqueous routine.The as-prepared lithiated precursor and NCM523 both inherit the spherical morphology of the hydroxide precursor and the obtained NCM523 has a hexagonalα-NaFeO2 structure with good crystallinity.It is reasonable to conclude that the aqueous routine for preparing NCM cathode materials is a promising method with the guidance of the reliable potential-pH diagrams to some extent.
基金the National Key Research and Development Program of China(Grant No.2019YF40705400)National Natural Science Foundation of China(Grant Nos.51535005,51731006,and 51771093)+2 种基金the Research Fund of State Key Laboratory of Mechanics and Control of Me-chanical Structures(Grant Nos.MCMS-I-0418K01,MCMS-I-0419K01)the Fundamental Research Funds for the Central Universities(Grant Nos.NZ2020001,NC2018001,NP2019301,NJ20I 9002,and 30919011295)the Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions.
文摘Nb-doped TiAl alloys exhibit excellent mechanical properties at high temperatures,and the underlying mechanism and optimal doping amount remain elusive.Molecular dynamics simulation is helpful to clarify these problems,but most of the existing interatomic potentials are limited to the Ti-Al binary system and lack interatomic potentials for doped alloys.Here,an intera-tomic potential of Nb-Al-Ti ternary systems based on the modified embedded-atom method was developed.The ternary potential can accurately predict the structure and thermodynamic properties of the Nb-Al-Ti system.The potential shows that the optimal Nb content for high-temperature strength-ductility synergy of TiAl single crystals is 8%,consistent with the amount of miracle synthesis of TiAl single crystals.Tensile simulations further show that the developed potential can make an effective prediction at high temperatures,indicating the potential for the development and applications of high-temperature Nb-Al-Ti ternary systems.
