-
采用基于密度泛函理论的第一性原理计算方法研究Finemet合金中析出相-Fe(Si)的晶体结构与磁性,探讨影响立方结构-Fe(Si)相磁性能的各个因素. 从电子自旋角度出发,分别计算分析了不同比例的Si置换-Fe超晶格中不同位置的Fe原子后-Fe(Si)体系的磁性能. 计算结果表明,自旋态密度是影响磁性能的关键因素. 发现Si置换-Fe超晶格顶角处Fe原子得到的体系比取代体心位置Fe原子的体系磁性要好. 由此可以得出结论,在一定的含量范围内,随着Si含量的增加,Si出现在-Fe超晶格中顶角位置的概率增大,-Fe(Si)相的软磁性能提高,与实验结果相符. 本文的研究工作有助于理解Finemet合金的磁性机理.The structure and the magnetic properties of -Fe(Si) phase precipitated in the Finemet alloy, and some factors influencing the magnetic properties of -Fe(Si) phase are investigated by first-principles calculation based on the density functional theory. From the angle of electron spin, the magnetic properties of -Fe(Si) phases with different solubilityies of Si located at the different sites of the -Fe superlattice are investigated. The calculation results show that the spin-state density is a critical factor influencing the magnetic properties. It is found that -Fe(Si) phase with Si at the vertex sites shows better magnetic properties than those with Si at the core sites. It is concluded that with the solubility of Si in the -Fe(Si) phase increasing, the probability of Si occurring at the vertex sites increases, which results in better magnetic properties. The calculation results accord with the previous experimental results. The present work is helpful for understanding the magnetism of the Finemet alloy.
-
Keywords:
- finemet alloy /
- magnetic properties /
- first-principles /
- density of states
[1] Yoshizawa Y, Oguma S, Yamauchi K 1988 J. Appl. Phys. 64 6044
[2] Tate B J, Parmar B S, Todd I, Davies H A, Gibbs M R J, Major R V 1998 J. Appl. Phys. 83 6335
[3] [4] Frost M, Todd I, Davies H A, Gibbs M R J, Major R V 1999 J. Magn. Magn. Mater. 203 85
[5] [6] [7] Todd I, Tate B J, Davies H A, Gibbs M R J, Kendall D, Major R V 2000 J. Magn. Magn. Mater. 215 272
[8] Yoshizawa Y,Yamauchi K 1991 Mater. Sci. Eng. A 133 176
[9] [10] Saito K,Park H S,Shindo D, Yoshizawa Y 2006 Magn. Magn. Mater. 305 304309
[11] [12] [13] Yoshizawa Y 1999 Mater. Sci. Forum 307 51 62
[14] [15] Herzer G. J 1992 Magn. Magn. Mater. 112 258
[16] Hu F X,Shen B G, Chen J C, Guo H Q 1991 Acta Phys. Sin. 40 2006 (in Chinese) [胡凤霞、 沈宝根、 陈金昌、 郭慧群 1991 物理学报 40 2006]
[17] [18] Kohn-Sham potentials in density function theroy
[19] [20] [21] Herper H C, Hoffmann E, Entel 1999 Phys. Rev. B 60 3839 Mater
[22] [23] [24] Lee P H, Xiao Z R, Chen K L,Chen Y, Kao S W, Chin T S 2009 Physica B 404 1989
[25] Bloch F Z 1929 Phys. 57545
[26] [27] [28] Perdew J P, Burke K, ErnZerhof M 1996 Phys. Rev. Lett. 77 3865
[29] [30] Gul Rahman, In Gee Kim, Arthur J Freeman 2010 J. Magn. Magn. Mater.
[31] Xue Y J, Li J H,Cheng Z X, Chen N, Du H L 2004 Nuclear Scientific and Technological 38 100 (in Chinese)[薛艳杰、李峻宏、 成之绪、 陈 娜、 杜红林2004 原子能科学术, 38 100]
[32] [33] Guo Y, Liu Ch P, Zhang D J, Deng C H 2006 Structural Chemistry (Publishing House of ShanDong University) p253 (in Chinese) [郭 用、 刘传朴、 张东菊、 邓从豪 2006 结构化学(山东大学出版社)第253页]
[34] [35] Liu J, Liu Y, Chen X M, Dong H N 2009 Acta Phys. Sin. 25 107 (in Chinese) [刘 俊、 刘 宇、 陈希明、 董会宁 2009 物理化学学报 25 107]
[36] [37] Ching W Y, Xu Y N 1990 Phys. Rev. B 42 4460
[38] [39] [40] Stoner E C 1936 Proc. Roy. Soc. A154 656
[41] [42] Zhang S, Pang H, Fang Y, Li F S 2010 Chin. Phys. B 19 127102
[43] [44] Herzer G, Mater 1994 Sci Eng. A 181 876
[45] [46] Ji S, Yang G B, Wang R 1996 Acta Phys. Sin. 45 2061 (in Chinese)[纪 松、 杨国斌、 王 润 1996 物理学报 45 2061]
-
[1] Yoshizawa Y, Oguma S, Yamauchi K 1988 J. Appl. Phys. 64 6044
[2] Tate B J, Parmar B S, Todd I, Davies H A, Gibbs M R J, Major R V 1998 J. Appl. Phys. 83 6335
[3] [4] Frost M, Todd I, Davies H A, Gibbs M R J, Major R V 1999 J. Magn. Magn. Mater. 203 85
[5] [6] [7] Todd I, Tate B J, Davies H A, Gibbs M R J, Kendall D, Major R V 2000 J. Magn. Magn. Mater. 215 272
[8] Yoshizawa Y,Yamauchi K 1991 Mater. Sci. Eng. A 133 176
[9] [10] Saito K,Park H S,Shindo D, Yoshizawa Y 2006 Magn. Magn. Mater. 305 304309
[11] [12] [13] Yoshizawa Y 1999 Mater. Sci. Forum 307 51 62
[14] [15] Herzer G. J 1992 Magn. Magn. Mater. 112 258
[16] Hu F X,Shen B G, Chen J C, Guo H Q 1991 Acta Phys. Sin. 40 2006 (in Chinese) [胡凤霞、 沈宝根、 陈金昌、 郭慧群 1991 物理学报 40 2006]
[17] [18] Kohn-Sham potentials in density function theroy
[19] [20] [21] Herper H C, Hoffmann E, Entel 1999 Phys. Rev. B 60 3839 Mater
[22] [23] [24] Lee P H, Xiao Z R, Chen K L,Chen Y, Kao S W, Chin T S 2009 Physica B 404 1989
[25] Bloch F Z 1929 Phys. 57545
[26] [27] [28] Perdew J P, Burke K, ErnZerhof M 1996 Phys. Rev. Lett. 77 3865
[29] [30] Gul Rahman, In Gee Kim, Arthur J Freeman 2010 J. Magn. Magn. Mater.
[31] Xue Y J, Li J H,Cheng Z X, Chen N, Du H L 2004 Nuclear Scientific and Technological 38 100 (in Chinese)[薛艳杰、李峻宏、 成之绪、 陈 娜、 杜红林2004 原子能科学术, 38 100]
[32] [33] Guo Y, Liu Ch P, Zhang D J, Deng C H 2006 Structural Chemistry (Publishing House of ShanDong University) p253 (in Chinese) [郭 用、 刘传朴、 张东菊、 邓从豪 2006 结构化学(山东大学出版社)第253页]
[34] [35] Liu J, Liu Y, Chen X M, Dong H N 2009 Acta Phys. Sin. 25 107 (in Chinese) [刘 俊、 刘 宇、 陈希明、 董会宁 2009 物理化学学报 25 107]
[36] [37] Ching W Y, Xu Y N 1990 Phys. Rev. B 42 4460
[38] [39] [40] Stoner E C 1936 Proc. Roy. Soc. A154 656
[41] [42] Zhang S, Pang H, Fang Y, Li F S 2010 Chin. Phys. B 19 127102
[43] [44] Herzer G, Mater 1994 Sci Eng. A 181 876
[45] [46] Ji S, Yang G B, Wang R 1996 Acta Phys. Sin. 45 2061 (in Chinese)[纪 松、 杨国斌、 王 润 1996 物理学报 45 2061]
计量
- 文章访问数: 10121
- PDF下载量: 751
- 被引次数: 0
下载:
