摘要：Multiscale simulation is a key research tool in the quest for new permanent *** with first principles methods,a sequence of simulation methods can be applied to calculate the maximum possible coercive field and expected energy density product of a magnet made from a novel magnetic material ***(Fe)-rich magnetic phases suitable for permanent magnets can be found by means of adaptive genetic *** intrinsic properties computed by ab initio simulations are used as input for micromagnetic simulations of the hysteresis properties of permanent magnets with a realistic *** machine learning techniques,the magnet’s structure can be optimized so that the upper limits for coercivity and energy density product for a given phase can be *** property relations of synthetic permanent magnets were computed for several candidate hard magnetic *** following pairs(coercive field(T),energy density product(kJ·m^-3))were obtained for iron-tin-antimony(Fe3Sn0.75Sb0.25):(0.49,290),L10-ordered iron-nickel(L10 FeNi):(1,400),cobalt-iron-tantalum(CoFe6Ta):(0.87,425),and manganese-aluminum(MnAl):(0.53,80).