期刊文献+

Hg_2CuTi型Mn_2NiB磁性形状记忆效应的理论预测 被引量:1

Theoretical prediction of magnetic shape memory effect in Hg_2CuTi-type Mn_2NiB
下载PDF
导出
摘要 运用基于密度泛函理论的第一性原理的投影扩充波函数(PAW)方法,分别计算了Hg_2CuTi型Mn_2 NiB的四方变形、晶体结构、磁性、电子结构、压力响应、温度特性.计算结果显示:在由立方结构至四方结构的变形中,在c/a约为1.33处出现一个能量局域最小值,表明该处存在一个稳定的马氏体相;在奥氏体态和马氏体态下,Mn_2NiB的总磁矩均主要由Mn原子提供,但Mn(A)、Mn(B)原子磁矩呈反平行排列且值不等,因而Mn_2NiB合金均表现为亚铁磁结构,总磁矩分别是1.736μB(奥氏体态)和0.974μB(马氏体态);在奥氏体态和马氏体态下,在费米面附近的总态密度主要由Mn(A)-d、Mn(B)-d的投影态密度决定,但两者在费米面附近交叠都很少,说明Mn(A)、Mn(B)原子之间的d-d直接交换作用均很弱,Mn(A)与Mn(B)之间磁矩的亚铁磁耦合正是由这种弱的d-d直接交换作用来维持.基于以上的计算结果,我们预测Mn_2NiB具有磁性形状记忆效应. The tetragonal distortions, crystal structure, magnetism, electronic structure, pressure response and temperature characteristic of Hg2 CuTi-type Mn2 NiB were calculated by first-principles method based on the density functional theory within the projected augmented wave(PAW). The calculations show. In the process of transform from a cubic to a tetragonal structure, Mn2 NiB alloys exhibit a stable martensitic phase at c/ a≈1. 33 because there exists a minimum local energy at that point;In austenite and martensite, Mn atoms are the main contributors to the magnetism in Mn2 NiB, Mn2 NiB alloys show ferrimagnetism due to antiparallel but unbalanced magnetic moments of Mn(A) atom and Mn(B) atom,the calculated total magnetic moments are 1. 736μB (austenite) and 0. 974μB (martensite). In austenite and martensite,the total DOS for Mn2NiB nearby the Fermi level mainly comprised parts of Mn(A)-d-projected DOS and Mn(B)-d-projected DOS,the direct d-d exchange interaction between Mn(A) atom and Mn(B) atom are weak because of small overlap of d-projected DOS of Mn(A) atom and Mn(B) atom nearby the Fermi level, this is the reason of the Mn2NiB alloys show ferrimagnetism. We can prediction of magnetic shape memory effect in Mn2 NiB alloys based on the results of calculation above.
出处 《原子与分子物理学报》 CAS CSCD 北大核心 2010年第5期967-973,共7页 Journal of Atomic and Molecular Physics
基金 国家自然科学基金(10974104 30970754 50832002 10874021) 江苏省自然科学基金(BK2006047) 江苏省教育厅高校自然科学基金(06KJA43014) 薄膜材料江苏省重点实验室开放课题 南通大学校级自然科学基金
关键词 第一性原理 磁性形状记忆 四方变形 马氏体相变 亚铁磁 first-principles, magnetic shape memory., tetragonal distortions, martensite phase transformation, ferrimagnetism
  • 引文网络
  • 相关文献

参考文献20

  • 1万见峰,陈世朴,范康年.Fe-Mn合金中ε-马氏体的电子结构和磁性特性[J].原子与分子物理学报,2000,17(4):629-635. 被引量:4
  • 2罗礼进,仲崇贵,方靖淮,蒋青,江学范.磁性形状记忆合金Mn_2NiGa性质的第一性原理研究[J].原子与分子物理学报,2010,27(4):745-750. 被引量:4
  • 3蔡建秋,谷温静,黄运米,张栋,谭明秋.Co_2YSn(Y=Ti,Zr)电子结构和轨道磁性的第一性原理研究[J].原子与分子物理学报,2007,24(1):31-39. 被引量:4
  • 4Sozinov A,Likhachev A A, Ullakko K. Crystal structures and magnetic anisotropy properties of Ni- Mn --Ga martensitic phases with giant magnetic-field-induced strain[J]. IEEE Trans. Magn. , 2002,38 (5): 2814.
  • 5Wan J F, Wang J N. Structure dependence of optical spectra of ferromagnetic Heusler alloy Ni--Mn--Ga [J]. Physica B ,2005,355(1-4) :172.
  • 6Bernard F,Rousselot C, Hirsinger L,et al. Characterization of ferromagnetic shape-memory alloy Ni2 MnGa deposited by RF magnetron sputtering[J]. Plasma Processes Polym. , 2007,4 (S1) : 846.
  • 7Jakob G, Elmers H J. Epitaxial films of the magnetic shape memory material Ni2MnGa [J]. J. Magn. Magn. Mater. ,2007,310(2) :2779.
  • 8Zheng H X,Liu J,Xia M X,et al. Martensitic transformation of Ni-Fe-Ga-(Co, Ag) magnetic shape memory alloys[J]. J. Alloys Compd. , 2005,387 (1- 2):265.
  • 9Aich S, Das S, Al-Omari I A, et al. Microstructures and magnetic properties of rapidly solidified Ni54 Fe27-2xGa19+2x ferromagnetic Heusler alloys[J]. J. Appl. Phys. ,2009,105:07A943.
  • 10Tetsuji S, Yukihiko K, Toshiro K. Structures and magnetic properties of Co Ni- Ga melt--spun ribbons[J]. J. Appl. Phys. ,2008,103(7) :.07B322.

二级参考文献35

  • 1齐新华,高涛,朱正和,李跃勋,陈波,范智剑.LaNi_5电子与能量结构的全电子计算[J].原子与分子物理学报,2004,21(3):366-372. 被引量:8
  • 2张炜,千正男,隋郁,刘玉强,苏文辉,张铭,柳祝红,刘国栋,吴光恒.Heusler合金Co_2TiSn的磁性与输运性能[J].物理学报,2005,54(10):4879-4883. 被引量:4
  • 3史海峰,代雪峰,姬广富,刘红,龚自正,郭永新.高压下单晶LiF的光学及热力学性质的密度泛函理论研究[J].原子与分子物理学报,2006,23(2):262-266. 被引量:8
  • 4蔡建秋,谷温静,黄运米,张栋,谭明秋.Co_2YSn(Y=Ti,Zr)电子结构和轨道磁性的第一性原理研究[J].原子与分子物理学报,2007,24(1):31-39. 被引量:4
  • 5Sozinov A,Likhachev A A,Ullakko K.Crystal structures and magnetic anisotropy properties of Ni-Mn-Ga martensitic phases with giant magnetic-field-induced strain[J].IEEE Trans.Magn.,2002,38(5):2814.
  • 6Wan J F,Wang J N.Structure dependence of optical spectra of ferromagnetic Heusler alloy Ni-Mn-Ga[J].Physica B,2005,355(1-4):172.
  • 7Jakob G,Elmers H J.Epitaxial films of the magnetic shape memory material Ni2MnGa[J].J.Magn.Magn.Mater.,2007,310(2):2779.
  • 8Zheng H X,Liu J,Xia M X,et al.Martensitic transformation of Ni–Fe–Ga–(Co,Ag) magnetic shape memory alloys[J].J.Alloys Compd.,2005,387(1-2):265.
  • 9Aich S,Das S,Al-Omari I A,et al.Microstructures and magnetic properties of rapidly solidified Ni54Fe27-2xGa19+2xferromagnetic Heusler alloys[J].J.Appl.Phys.,2009,105:07A943.
  • 10Tetsuji S,Yukihiko K,Toshiro K.Structures and magnetic properties of Co-Ni-Ga melt-spun ribbons[J].J.Appl.Phys.,2008,103(7):07B322.

共引文献6

引证文献1

;
使用帮助 返回顶部