Over the past decade,evolutionary algorithms,data mining,and other methods showed great success in solving the main problem of theoretical crystallography:finding the stable structure for a given chemical composition....Over the past decade,evolutionary algorithms,data mining,and other methods showed great success in solving the main problem of theoretical crystallography:finding the stable structure for a given chemical composition.Here,we develop a method that addresses the central problem of computational materials science:the prediction of material(s),among all possible combinations of all elements,that possess the best combination of target properties.展开更多
The original version of this Article contained errors in the third and fourth sentences of the legend to Table 1,which incorrectly read‘The hardness was computed using the Chen-Niu model^(23),the fracture toughness—...The original version of this Article contained errors in the third and fourth sentences of the legend to Table 1,which incorrectly read‘The hardness was computed using the Chen-Niu model^(23),the fracture toughness—using the Niu-Niu-Oganov model^(27).Refs.a^(40),b^(41),c^(52),d^(53),e^(58),f^(59),g^(60),h^(61),i^(62),j^(63),k^(64),m^(66),n^(67),p^(68),q69’.展开更多
基金We thank the Russian Science Foundation(grant 19-72-30043)for financial support.
文摘Over the past decade,evolutionary algorithms,data mining,and other methods showed great success in solving the main problem of theoretical crystallography:finding the stable structure for a given chemical composition.Here,we develop a method that addresses the central problem of computational materials science:the prediction of material(s),among all possible combinations of all elements,that possess the best combination of target properties.
文摘The original version of this Article contained errors in the third and fourth sentences of the legend to Table 1,which incorrectly read‘The hardness was computed using the Chen-Niu model^(23),the fracture toughness—using the Niu-Niu-Oganov model^(27).Refs.a^(40),b^(41),c^(52),d^(53),e^(58),f^(59),g^(60),h^(61),i^(62),j^(63),k^(64),m^(66),n^(67),p^(68),q69’.
