Rational design of solid-state electrolytes(SSEs)with high ionic conductivity and low activation energy(Ea)is vital for all solid-state batteries.Machine learning(ML)techniques have recently been successful in predict...Rational design of solid-state electrolytes(SSEs)with high ionic conductivity and low activation energy(Ea)is vital for all solid-state batteries.Machine learning(ML)techniques have recently been successful in predicting Li^(+) conduction property in SSEs with various descriptors and accelerating the development of SSEs.In this work,we extend the previous efforts and introduce a framework of ML prediction for E_(a) in SSEs with hierarchically encoding crystal structure-based(HECS)descriptors.Taking cubic Li-argyrodites as an example,an Ea prediction model is developed to the coefficient of determination(R^(2))and rootmean-square error(RMSE)values of 0.887 and 0.02 eV for training dataset,and 0.820 and 0.02 eV for test dataset,respectively by partial least squares(PLS)analysis,proving the prediction power of HECSdescriptors.The variable importance in projection(VIP)scores demonstrate the combined effects of the global and local Li^(+) conduction environments,especially the anion size and the resultant structural changes associated with anion site disorder.The developed E_(a) prediction model directs us to optimize and design new Li-argyrodites with lower Ea,such as Li_(6–x)PS_(5–x)Cl_(1+x)(<0.322 eV),Li_(6+x)PS_(5+x)Br_(1–x)(<0.273 eV),Li_(6+x)PS_(5+x)Br_(0.25)I_(0.75–x)(<0.352 eV),Li_(6+(5–n)y)P_(1–y)N_(y)S_(5)I(<0.420 eV),Li_(6+(5–n)y)As_(1–y)N_(y)S_(5)I(<0.371 eV),Li_(6+(5–n)y)As_(1–y)NySe_(5)I(<0.450 eV),by broadening bottleneck size,invoking site disorder and activating concerted Li+conduction.This analysis shows great potential in promoting rational design of advanced SSEs and the same approach can be applied to other types of materials.展开更多
DEM数据源及分辨率会影响流域特征参数的提取,进而影响水文模拟结果。将ASTER 30 m DEM、SRTM 90 m DEM及基于ASTER 30 m DEM的40 m、50 m、60 m、70 m、80 m、90 m重采样DEM作为HEC-geo HMS模型输入,提取流域特征,采用HEC-HMS模型,以...DEM数据源及分辨率会影响流域特征参数的提取,进而影响水文模拟结果。将ASTER 30 m DEM、SRTM 90 m DEM及基于ASTER 30 m DEM的40 m、50 m、60 m、70 m、80 m、90 m重采样DEM作为HEC-geo HMS模型输入,提取流域特征,采用HEC-HMS模型,以西笤溪流域为研究区域,分析2011年6月和2011年8—9月的两场降雨径流过程中,DEM数据源和分辨率对水文模拟输出的影响。研究结果表明,两次径流模拟结果与实测数据拟合都较好,模型确定性系数都大于0.82,但是单峰的洪水模拟效果总体更好,基于SRTM 90 m的模型确定性系数比基于ASTER 30 m DEM、重采样90 m DEM的模型确定性系数都大。基于重采样DEM的模型确定性系数变化较大,而且与分辨率的变化呈非线性关系。在HEC-HMS的模拟中,基于ASTER 30 m DEM和基于SRTM 90 m DEM的模拟输出结果相对误差相差3%~5%,基于SRTM 90 m DEM和基于重采样90 m DEM的模拟输出结果相对误差相差2%~4%,基于重采样DEM的模拟输出结果相对误差相差最大达到了11%。展开更多
基金the National Key Research and Development Program of China(2017YFB0701600)the National Natural Science Foundation of China(11874254,51622207,and U1630134)。
文摘Rational design of solid-state electrolytes(SSEs)with high ionic conductivity and low activation energy(Ea)is vital for all solid-state batteries.Machine learning(ML)techniques have recently been successful in predicting Li^(+) conduction property in SSEs with various descriptors and accelerating the development of SSEs.In this work,we extend the previous efforts and introduce a framework of ML prediction for E_(a) in SSEs with hierarchically encoding crystal structure-based(HECS)descriptors.Taking cubic Li-argyrodites as an example,an Ea prediction model is developed to the coefficient of determination(R^(2))and rootmean-square error(RMSE)values of 0.887 and 0.02 eV for training dataset,and 0.820 and 0.02 eV for test dataset,respectively by partial least squares(PLS)analysis,proving the prediction power of HECSdescriptors.The variable importance in projection(VIP)scores demonstrate the combined effects of the global and local Li^(+) conduction environments,especially the anion size and the resultant structural changes associated with anion site disorder.The developed E_(a) prediction model directs us to optimize and design new Li-argyrodites with lower Ea,such as Li_(6–x)PS_(5–x)Cl_(1+x)(<0.322 eV),Li_(6+x)PS_(5+x)Br_(1–x)(<0.273 eV),Li_(6+x)PS_(5+x)Br_(0.25)I_(0.75–x)(<0.352 eV),Li_(6+(5–n)y)P_(1–y)N_(y)S_(5)I(<0.420 eV),Li_(6+(5–n)y)As_(1–y)N_(y)S_(5)I(<0.371 eV),Li_(6+(5–n)y)As_(1–y)NySe_(5)I(<0.450 eV),by broadening bottleneck size,invoking site disorder and activating concerted Li+conduction.This analysis shows great potential in promoting rational design of advanced SSEs and the same approach can be applied to other types of materials.
文摘DEM数据源及分辨率会影响流域特征参数的提取,进而影响水文模拟结果。将ASTER 30 m DEM、SRTM 90 m DEM及基于ASTER 30 m DEM的40 m、50 m、60 m、70 m、80 m、90 m重采样DEM作为HEC-geo HMS模型输入,提取流域特征,采用HEC-HMS模型,以西笤溪流域为研究区域,分析2011年6月和2011年8—9月的两场降雨径流过程中,DEM数据源和分辨率对水文模拟输出的影响。研究结果表明,两次径流模拟结果与实测数据拟合都较好,模型确定性系数都大于0.82,但是单峰的洪水模拟效果总体更好,基于SRTM 90 m的模型确定性系数比基于ASTER 30 m DEM、重采样90 m DEM的模型确定性系数都大。基于重采样DEM的模型确定性系数变化较大,而且与分辨率的变化呈非线性关系。在HEC-HMS的模拟中,基于ASTER 30 m DEM和基于SRTM 90 m DEM的模拟输出结果相对误差相差3%~5%,基于SRTM 90 m DEM和基于重采样90 m DEM的模拟输出结果相对误差相差2%~4%,基于重采样DEM的模拟输出结果相对误差相差最大达到了11%。
