Abstract

MAX phases are a family of ternary layered compounds with formal stoichiometry M₂AX and have a layered hexagonal structure. Calculations with the B3LYP density functional show that, by varying the ratio between the chromium and iron in the MAX phase (Cr_4 – xFe_x)_0.5SiC, it is possible to change the lattice parameters and the magnetic moment on metal atoms. In this phase, a partial substitution of one metal for the other can be considered a technique of intended variation of their magnetic properties.

中文翻译：

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取代对 (Cr4 – xFex)0.5SiC 型 MAX 相中铁和铬原子磁矩的影响：理论计算

摘要

MAX 相是具有正式化学计量 M ₂ AX 的三元层状化合物家族，具有层状六方结构。使用 B3LYP 密度泛函的计算表明，通过改变 MAX 相 (Cr _{4 –  x} Fe _x ) _0.5 SiC 中的铬和铁之间的比率，可以改变晶格参数和金属原子上的磁矩。在这一阶段，可以将一种金属部分替代另一种金属视为一种有意改变其磁性的技术。