Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals

doi:10.1088/1674-1056/27/11/116401

中国物理B ›› 2018, Vol. 27 ›› Issue (11): 116401-116401.doi: 10.1088/1674-1056/27/11/116401

所属专题： SPECIAL TOPIC — 80th Anniversary of Northwestern Polytechnical University (NPU)

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals

Yao-Cen Wang(汪姚岑), Yan Zhang(张岩), Yoshiyuki Kawazoe, Jun Shen(沈军), Chong-De Cao(曹崇德)

1 School of Natural and Applied Sciences, Northwestern Polytechnical University, Xi'an 710072, China;
2 Research & Development Institute of Northwestern Polytechnical University in Shenzhen, Shenzhen 518057, China;
3 Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan;
4 New Industry Creation Hatchery Center, Tohoku University, Sendai 980-8577, Japan;
5 School of Materials Science and Engineering, Tongji University, Shanghai 201804, China

收稿日期:2018-07-17 修回日期:2018-08-28 出版日期:2018-11-05 发布日期:2018-11-05
通讯作者: Yao-Cen Wang E-mail:wangyc@nwpu.edu.cn
基金资助:
Project supported by the National Key Research and Development Program of China (Grant No. 2016YFB0300502), the Shenzhen Municipal Fundamental Science and Technology Research Program, China (Grant No. JCYJ20170815162201821), and the Fundamental Research Funds for Central Universities, China (Grant No. 31020170QD102).

Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals

Yao-Cen Wang(汪姚岑)^1,2, Yan Zhang(张岩)³, Yoshiyuki Kawazoe⁴, Jun Shen(沈军)⁵, Chong-De Cao(曹崇德)^1,2

1 School of Natural and Applied Sciences, Northwestern Polytechnical University, Xi'an 710072, China;
2 Research & Development Institute of Northwestern Polytechnical University in Shenzhen, Shenzhen 518057, China;
3 Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan;
4 New Industry Creation Hatchery Center, Tohoku University, Sendai 980-8577, Japan;
5 School of Materials Science and Engineering, Tongji University, Shanghai 201804, China

Received:2018-07-17 Revised:2018-08-28 Online:2018-11-05 Published:2018-11-05
Contact: Yao-Cen Wang E-mail:wangyc@nwpu.edu.cn
Supported by:
Project supported by the National Key Research and Development Program of China (Grant No. 2016YFB0300502), the Shenzhen Municipal Fundamental Science and Technology Research Program, China (Grant No. JCYJ20170815162201821), and the Fundamental Research Funds for Central Universities, China (Grant No. 31020170QD102).

摘要/Abstract

摘要：

The addition of early transition metals (ETMs) into Fe-based amorphous alloys is practically found to be effective in reducing the α-Fe grain size in crystallization process. In this paper, by using ab initio molecular dynamics simulations, the mechanism of the effect of two typical ETMs (Nb and W) on nano-crystallization is studied. It is found that the diffusion ability in amorphous alloy is mainly determined by the bonding energy of the atom rather than the size or weight of the atom. The alloying of B dramatically reduces the diffusion ability of the ETM atoms, which prevents the supply of Fe near the grain surface and consequently suppresses the growth of α-Fe grains. Moreover, the difference in grain refining effectiveness between Nb and W could be attributed to the larger bonding energy between Nb and B than that between W and B.

关键词: ab initio molecular dynamics, Fe-based amorphous alloys, nano-crystallization, atomic diffusion

Abstract:

Key words: ab initio molecular dynamics, Fe-based amorphous alloys, nano-crystallization, atomic diffusion

中图分类号: (Studies/theory of phase transitions of specific substances)

64.60.Ej

71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations) 71.55.Jv (Disordered structures; amorphous and glassy solids) 75.50.Tt (Fine-particle systems; nanocrystalline materials)

汪姚岑, 张岩, Yoshiyuki Kawazoe, 沈军, 曹崇德. Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals[J]. 中国物理B, 2018, 27(11): 116401-116401.

Yao-Cen Wang(汪姚岑), Yan Zhang(张岩), Yoshiyuki Kawazoe, Jun Shen(沈军), Chong-De Cao(曹崇德). Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals[J]. Chin. Phys. B, 2018, 27(11): 116401-116401.

参考文献 19

[1]	Chen P, Liu T, Kong F, Wang A, Yu C, Wang G, Chang C and Wang X 2018 J. Mater. Sci. & Technol. 34 793 doi: ter. Sci.
[2]	Ouyang S, Song L J, Liu Y H, Huo J T, Wang J Q, Xu W, Li J L, Wang C T, Wang X M and Li R W 2018 Phys. Rev. Mater. 2 063601 doi: 10.1103/PhysRevMaterials.2.063601
[3]	Wang C, He A, Wang A, Pang J, Liang X, Li Q, Chang C, Qiu K and Wang X 2017 Intermetallics 84 142 doi: 10.1016/j.intermet.2016.12.024
[4]	Yang W, Wan C, Liu H, Li Q, Wang Q, Li H, Zhou J, Xue L, Shen B and Inoue A 2017 Mater. & Design 129 63 doi: .
[5]	Yao K F, Shi L X, Chen S Q, Shao Y, Chen N and Jia J L 2018 Acta Phys. Sin. 67 016101(in Chinese)
[6]	Yoshizawa Y and Yamauchi K 1991 Mater. Sci. Eng. A 133 176 doi: 10.1016/0921-5093(91)90043-M
[7]	Yoshizawa Y 1999 J. Metastable Nanocrystalline Mater. 1 51 doi: 10.4028/www.scientific.net/JMNM.1.51
[8]	Basso V, Beatrice C, LoBue M, Tiberto P and Bertotti G 2000 Phys. Rev. B 61 1278 doi: 10.1103/PhysRevB.61.1278
[9]	Herzer G 1990 IEEE Trans. Magn. 26 1397 doi: 10.1109/20.104389
[10]	Lefebvrea W, Morin-Grognet S and Danoix F 2006 J. Magn. Magn. Mater. 301 343 doi: 10.1016/j.jmmm.2005.07.008
[11]	Szumiata T, Gorka B, Zorkovska A and Sovak P 2005 J. Magn. Magn. Mater. 295 95
[12]	McHenry M E, Willard M A and Laughlin D E 1999 Prog. Mater. Sci. 44 291 doi: 10.1016/S0079-6425(99)00002-X
[13]	Hermann H, Heinemann A, Mattern N and Wiedenmann A 2000 Europhys. Lett. 51 127 doi: 10.1209/epl/i2000-00520-y
[14]	Wang Y, Zhang Y, Takeuchi A, Makino A and Kawazoe Y 2016 J. Appl. Phys. 120 145102 doi: 10.1063/1.4964433
[15]	Zhang Y, Wang Y and Makino A 2018 AIP Adv. 8 047703 doi: 10.1063/1.4993711
[16]	Nosé S 1984 J. Chem. Phys. 81 511 doi: 10.1063/1.447334
[17]	Zhou S X, Dong B S, Qin J Y, Li D R, Pan S P, Bian X F and Li Z B 2012 J. Appl. Phys. 112 023514 doi: 10.1063/1.4737613
[18]	Wang Y, Takeuchi A, Makino A, Liang Y and Kawazoe Y 2014 J. Appl. Phys. 115 173910 doi: 10.1063/1.4875483
[19]	Takeuchi A and Inoue A 2005 Mater. Trans. 46 2817 doi: 10.2320/matertrans.46.2817

Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals

Ab initio molecular dynamics simulations of nano-crystallization of Fe-based amorphous alloys with early transition metals

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