采用基于密度泛函理论的第一原理平面波赝势法,研究了掺杂Co元素对Ni-Mn-Ga磁性形状记忆合金的能态密度分布的影响规律,阐明了Co对马氏体相变作用机理.研究表明,随Co含量增加,更多的Co3d-Mn3d杂化取代了Ni3d-Mn3d杂化,使母相稳定性提高,马氏体相变温度降低.Co的加入对Ni-Mn-Ga-Co母相的自旋向上能态密度几乎没有影响,但明显改变自旋向下能态密度.
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