Ab initio theoretical study of magnetization and phase stability of the (Fe,Co,Ni)23B6 and (Fe,Co,Ni)23Zr6 structures of Cr23C6 and Mn23Th6 prototypes


We present an ab initio theoretical investigation of the magnetization and phase stability of two different complex cubic structures of prototype Cr23C6 and Mn23Th6, with an emphasis on the Fe,Co,Ni 23B6 and Fe,Co,Ni 23Zr6 compositions. These phases have recently been observed as secondary or even primary crystallization products of Fe,Co,Ni -Zr-B and… (More)


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