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Co影響Ni-Mn-Ga合金馬氏體相變的第一性原理分析
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國家自然科學基金（50601009）


First-Principle Study on the Effect of Co Addition on the Martensitic Transformation of Ni-Mn-Ga Ferromagnetic Shape Memory Alloys
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    摘要:

    采用基于密度泛函理論的第一原理平面波贗勢法，研究了摻雜Co元素對Ni-Mn-Ga磁性形狀記憶合金的能態(tài)密度分布的影響規(guī)律，闡明了Co對馬氏體相變作用機理。研究表明，隨Co含量增加，更多的Co3d-Mn3d雜化取代了Ni3d-Mn3d雜化，使母相穩(wěn)定性提高，馬氏體相變溫度降低。Co的加入對Ni-Mn-Ga-Co母相的自旋向上能態(tài)密度幾乎沒有影響，但明顯改變自旋向下能態(tài)密度。

    Abstract:

    The effect of Co addition on the density of states (DOS) distribution of Ni-Mn-Ga ferromagnetic shape memory alloys was investigated by first-principles plane-wave pseudo-potential method based on the density functional theory. The mechanism of effect of Co element on martensitic transformation of Ni-Mn-Ga alloy was clarified. Results show that with Co content increasing, more Co3d-Mn3d hybridization replaced Ni3d-Mn3d, improving parent phase stability and decreasing martensitic transformation temperature. In addition, it is noted that Co addition has little effect on majority-spin DOS of Ni-Mn-Ga-Co parent phase, but changes minority-spin DOS significantly.

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高智勇,譚昌龍,李 民,蔡 偉. Co影響Ni-Mn-Ga合金馬氏體相變的第一性原理分析[J].稀有金屬材料與工程,2009,38(8):1426~1428.[Gao Zhiyong, Tan Changlong, Li Min, Cai Wei. First-Principle Study on the Effect of Co Addition on the Martensitic Transformation of Ni-Mn-Ga Ferromagnetic Shape Memory Alloys[J]. Rare Metal Materials and Engineering,2009,38(8):1426~1428.]
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  • 收稿日期:2008-07-26
  • 最后修改日期:2009-05-09
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