磁制冷材料LaFe<sub>11.5</sub>Si<sub>1.5</sub>基合金成分与磁相变温度关系的高通量计算

苏文霞; 陆海鸣; 曾子芮; 张一飞; 刘剑; 徐坤; 王敦辉; 都有为

doi:10.7498/aps.70.20211085

摘要

获得具有不同磁相变温度的La(Fe, Si)₁₃基合金对拓宽磁制冷工作温区具有重要意义. 借助第一性原理模拟软件AMS-BAND模块并结合平均场理论对LaFe_11.5Si_1.5基磁制冷合金的磁相变温度进行了高通量计算. 研究了Mn, Co, Ni, Al和Fe缺位掺杂对LaFe_11.5Si_1.5基合金体系相变温度的影响, 得到了成分与磁相变温度的关系图. 利用高通量第一性原理计算可以有效地降低研究成本, 提高科研效率, 并能够对后续实验选取具有合适磁相变温度的磁制冷材料提供技术支持.

关键词:

Abstract

La(Fe, Si)₁₃-based alloys have attracted more and more attention, for they exhibit giant magnetocaloric effects. In order to broaden their magnetic refrigeration temperatureranges, achieving a series of La(Fe, Si)₁₃-based alloys with different magnetic phase transition temperatures is of great significance. Unlike the traditional research method, in this paper, a high-throughput first-principles computation is performed to estimate the magnetic phase transition temperature of the LaFe_11.5Si_1.5-based alloy by employing AMS-BAND software and the mean field theory. We investigate the effects of doping Mn, Co, Ni, Al atoms and Fe-vacancies on the magnetic phase transition temperature of LaFe_11.5Si_1.5-based alloy, and give the phase diagrams between the composition and magnetic phase transition temperature. The calculated results demonstrate that the magnetic phase transition temperature of the LaFe_11.5Si_1.5-based alloy increases with the increase of Co and Ni content. However, it shows an opposite result when Mn atom is doped. As for the LaFe_11.5Si_1.5-based alloy with the Fe-vacancies, the research results indicate that the absence of Fe atoms will reduce the magnetic phase transition temperature. Furthermore, when Mn, Co, Ni and Al atoms are doped in the alloys with Fe-vacancies, the variation tendency of the magnetic phase transition temperature with the change of the doping content is similar to that without the Fe-vacancies. Some estimated results are compared with the experimental or reported results, showing that they are in good agreement with each other. The PDOS and the magnetic moments of Fe atoms in the Mn, Co, Ni, Al-doped LaFe_11.5Si_1.5-based alloys are calculated, in which only the doping of Mn atoms can increase the magnetic moments of Fe atoms. Using the method of high-throughput first-principles calculation can effectively reduce the research cost and improve the working efficiency. In addition, it can provide technical support for the experimental selection of magnetocaloric materials with appropriate magnetic phase transition temperatures.

Keywords:

作者及机构信息

1.
南京大学物理学院, 固体微结构物理国家重点实验室和江苏省纳米技术重点实验室, 南京　210093

2.
南京大学现代工程与应用科学学院, 南京　210023

3.
中国科学院宁波材料技术与工程研究所, 宁波　315201

4.
曲靖师范学院, 曲靖　655011

通信作者: 陆海鸣, haimlu@nju.edu.cn ; 王敦辉, wangdh@nju.edu.cn ;

基金项目: 国家重点研发计划(批准号: 2017YFB0702701)、国家自然科学基金(批准号: 51771091)和云南省地方本科高校联合专项重点项目(批准号: 2018FH001-001)资助的课题.

Authors and contacts

1.
National Laboratory of Solid State Microstructures, Jiangsu Provincial Key Laboratory for Nanotechnology, School of Physics, Nanjing University, Nanjing 210093, China

2.
College of Engineering and Applied Sciences, Nanjing University, Nanjing 210023, China

3.
Ningbo Institute of Materials Technolgy & Engineering, Chinese Academy of Sciences, Ningbo 315201, China

4.
Qujing Normal University, Qujing 655011, China

Corresponding author: Lu Hai-Ming, haimlu@nju.edu.cn ; Wang Dun-Hui, wangdh@nju.edu.cn ;

Funds: Project supported by National Key R&D Program of China (Grant No. 2017YFB0702701), the National Natural Science Foundation of China (Grant No. 51771091), and the Local Colleges Applied Basic Research Projects of Yunnan Province, China(Grant No. 2018FH001-001).

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参考文献

[1]	郑新奇, 沈俊, 胡凤霞, 孙继荣, 沈保根 2016 65 217502 Google Scholar Zheng X Q, Shen J, Hu F X, Sun J R, Shen B G 2016 Acta Phys. Sin. 65 217502 Google Scholar
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[9]	Shen B G, Sun J R, Hu F X, Zhang H W, Cheng Z H 2009 Adv. Mater. 21 4545 Google Scholar
[10]	Tegus O, Brück E, Buschow K H J, de Boer F R 2002 Nature 415 150 Google Scholar
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[24]	Beth S M 1973 Phys. Rev. B 8 4383 Google Scholar
[25]	Beth S M 1976 Phys. Rev. B 13 1183 Google Scholar
[26]	Beth S M 1978 J. Appl. Phys. 49 1555 Google Scholar
[27]	Beth S M 1978 Phys. Rev. B 17 2809 Google Scholar
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[33]	Boutahar A, Phejar M, Paul-Boncour V, Bessais L, Lassri H 2014 J. Supercond. Nov. Magn. 27 1795 Google Scholar
[34]	Chen Y F, Wang F, Shen B G, Sun J R, Wang G J, Hu F X, Cheng Z H, Zhu T 2003 J. Appl. Phys. 93 6981 Google Scholar
[35]	Talakesh S, Nourbakhsh Z 2019 Indian. J. Phys. 93 571 Google Scholar
[36]	Jia L, Sun J R, Shen J, Gao B, Zhao T Y, Zhang H W, Hu F X, Shen B G 2011 J. Alloys Compd. 509 5804 Google Scholar
[37]	Hu J, Guan L, Fu S, Sun Y Y, Long Y 2014 J. Magn. Magn. Mater. 354 336 Google Scholar
[38]	Sun S, Ye R C, Long Y 2013 Mater. Sci. Eng. B 178 60 Google Scholar
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[40]	Dai H Y, Wang M M, Li T, Liu D W, Yang Y, Chen Z P 2021 Ceram. Int. 47 15139 Google Scholar

施引文献

图 1 LaFe_11.5Si_1.5基合金晶体结构示意图

Fig. 1. Schematic image of the crystal structure of LaFe_11.5Si_1.5-based alloy.

下载: 全尺寸图片幻灯片

图 2 LaFe_11.5–x–yMn_xCo_ySi_1.5合金热磁曲线; 插图是dM/dT曲线

Fig. 2. Thermomagnetic curves of LaFe_11.5–x–yMn_xCo_ySi_1.5 alloys, inset is the dM/dT.

下载: 全尺寸图片幻灯片

图 3 合金体系相变温度相图　(a) LaFe_11.5–x–yMn_xCo_ySi_1.5; (b) LaFe_11.5–x–yMn_xAl_ySi_1.5; (c) LaFe_11.5–x–yMn_xNi_ySi_1.5; (d) LaFe_{11.375–x–y}Mn_xNi_yCo_0.125Si_1.5

Fig. 3. The phase diagrams of phase transition temperature: (a) LaFe_11.5–x-yMn_xCo_ySi_1.5; (b) LaFe_11.5–x–yMn_xAl_ySi_1.5; (c) LaFe_11.5–x–yMn_xNi_ySi_1.5; (d) LaFe_{11.375–x–y}Mn_xNi_yCo_0.125Si_1.5 alloys.

下载: 全尺寸图片幻灯片

图 4 合金体系相变温度相图　(a) LaFe_{11.375–x–y}Mn_xNi_ySi_1.5; (b) LaFe_{11.375–x–y}Mn_xCo_ySi_1.5; (c) LaFe_{11.25–x–y}Mn_xNi_yCo_0.125Si_1.5; (d) LaFe_{11.25–x–y}Mn_xCo_yNi_0.125Si_1.5

Fig. 4. The phase diagrams of phase transition temperature: (a) LaFe_{11.375–x–y}Mn_xNi_ySi_1.5; (b) LaFe_{11.375–x–y}Mn_xCo_ySi_1.5; (c) LaFe_{11.25–x–y}Mn_xNi_yCo_0.125Si_1.5; (d) LaFe_{11.25–x–y}Mn_xCo_yNi_0.125Si_1.5 alloys.

下载: 全尺寸图片幻灯片

图 5 LaFe_11.5–xT_xSi_1.5 (T = Al, Co, Mn, Ni)合金体系的PDOS图

Fig. 5. The PDOS of LaFe_11.5–xT_xSi_1.5 (T = Co, Mn, Ni, Al) alloys.

下载: 全尺寸图片幻灯片

图 6 LaFe_11.375–xMn_xCo_0.125Si_1.5合金体系中Fe的磁矩

Fig. 6. The magnetic moment of Fe atom in LaFe_11.375–xMn_xCo_0.125Si_1.5 alloys.

下载: 全尺寸图片幻灯片

map

[1]	郑新奇, 沈俊, 胡凤霞, 孙继荣, 沈保根 2016 65 217502 Google Scholar Zheng X Q, Shen J, Hu F X, Sun J R, Shen B G 2016 Acta Phys. Sin. 65 217502 Google Scholar
[2]	Brown G V 1976 J. Appl. Phys. 47 3673 Google Scholar
[3]	Wang D H, Huang S L, Han Z D, Cao Q Q, Su Z H, Zou W Q, Du Y W 2004 J. Alloys Compd. 377 72 Google Scholar
[4]	Wang D H, Huang S L, Han Z D, Su Z H, Wang Y, Du Y W 2004 Solid State Commun. 131 97 Google Scholar
[5]	朱泓源, 夏宁, 黄立婷, 程娟, 张英德, 金培育, 张成, 黄焦宏 2019 稀土 2 63 Google Scholar Zhu H Y, Xia N, Huang L T, Cheng J, Zhang Y D, Jin P Y, Zhang C, Huang J H 2019 Chin. Rare Earth. 2 63 Google Scholar
[6]	Pecharsky V K, Gschneidner Jr K A 1997 Phys. Rev. Lett. 78 4494 Google Scholar
[7]	Pecharsky V K, Gschneidner Jr K A 1999 Appl. Phys. 86 6315 Google Scholar
[8]	Hu F X, Shen B G, Sun J R, Cheng Z H, Rao G H, Zhang X X 2001 Appl. Phys. Lett. 78 3675 Google Scholar
[9]	Shen B G, Sun J R, Hu F X, Zhang H W, Cheng Z H 2009 Adv. Mater. 21 4545 Google Scholar
[10]	Tegus O, Brück E, Buschow K H J, de Boer F R 2002 Nature 415 150 Google Scholar
[11]	Krenke T, Duman E, Acet M, Wassermann E F, Moya X, Manosa L, Planes A 2005 Nat. Mater. 4 450 Google Scholar
[12]	Wang D H, Han Z D, Xuan H C, Ma S C, Chen S Y, Zhang C L, Du Y W 2013 Chin. Phys. B 22 077506 Google Scholar
[13]	刘恩克, 王文洪, 张宏伟, 吴光恒 2012 中国材料进展 31 13 Google Scholar Liu E K, Wang W H, Zhang H W, Wu G H 2012 Mater. Chin. 31 13 Google Scholar
[14]	黄辉, 张龙, 刘煜, 刘合心 2010 制冷与空调 3 70 Google Scholar Huang H, Zhang L, Liu Y, Liu H X 2010 Refrigeration and Air-Conditioning 3 70 Google Scholar
[15]	Jacobs S, Auringer J, Boeder A 2014 Int. J. Refrig. 37 84 Google Scholar
[16]	Eriksen D, Engelbrecht K, Bahl C R H, Bjørk R, Nielsen K K, Insinga A R 2015 Int. J. Refrig. 58 14 Google Scholar
[17]	Barcza A, Katter M, Zellmann V, Russek S, Jacobs S, Zimm C 2011 IEEE Trans. Magn. 47 10 Google Scholar
[18]	胡凤霞, 沈保根, 孙继荣, 王光军, 成昭华 2002 物理 31 139 Google Scholar Hu F X, Shen B G, Sun J R, Wang G J, Cheng Z H 2002 Physics 31 139 Google Scholar
[19]	Moreno R L M, Romero M C, Law J Y, Franco V, Conde A, Radulovc A I, Maccaric F, Skokov K P, Gutfleisch O 2018 Acta Mater. 160 137 Google Scholar
[20]	沈俊 2008 博士学位论文 (天津: 河北工业大学) Shen J 2008 Ph. D. Dissertation (Tianjin: Hebei University of Technology) (in Chinese)
[21]	Chang H, Chen N X, Liang J K, Rao G H 2003 J. Phys. :Condens. Matter 15 109 Google Scholar
[22]	Beth S M 1971 Phys. Rev. B 4 4081 Google Scholar
[23]	Beth S M 1972 Phys. Rev. B 6 3326 Google Scholar
[24]	Beth S M 1973 Phys. Rev. B 8 4383 Google Scholar
[25]	Beth S M 1976 Phys. Rev. B 13 1183 Google Scholar
[26]	Beth S M 1978 J. Appl. Phys. 49 1555 Google Scholar
[27]	Beth S M 1978 Phys. Rev. B 17 2809 Google Scholar
[28]	Shick A B, Pickett W E, Fadley C S 2000 Phys. Rev. B 61 9213 Google Scholar
[29]	Tribhuwan P, David S P 2018 Phys. Rev. Appl. 10 034038 Google Scholar
[30]	Wiesenekker G, Baerends E J 1991 J. Phys.: Condens. Matter 3 6721 Google Scholar
[31]	te Velde G, Baerends E J 1991 Phys. Rev. B 44 7888 Google Scholar
[32]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[33]	Boutahar A, Phejar M, Paul-Boncour V, Bessais L, Lassri H 2014 J. Supercond. Nov. Magn. 27 1795 Google Scholar
[34]	Chen Y F, Wang F, Shen B G, Sun J R, Wang G J, Hu F X, Cheng Z H, Zhu T 2003 J. Appl. Phys. 93 6981 Google Scholar
[35]	Talakesh S, Nourbakhsh Z 2019 Indian. J. Phys. 93 571 Google Scholar
[36]	Jia L, Sun J R, Shen J, Gao B, Zhao T Y, Zhang H W, Hu F X, Shen B G 2011 J. Alloys Compd. 509 5804 Google Scholar
[37]	Hu J, Guan L, Fu S, Sun Y Y, Long Y 2014 J. Magn. Magn. Mater. 354 336 Google Scholar
[38]	Sun S, Ye R C, Long Y 2013 Mater. Sci. Eng. B 178 60 Google Scholar
[39]	胡义嘎, 松林, 王高峰, 李富安, 特古斯 2011 稀有金属 35 877 Google Scholar Hu Y G, Song L, Wang G F, Li F A, Tegus O 2011 Chin. J. Rare Mater. 35 877 Google Scholar
[40]	Dai H Y, Wang M M, Li T, Liu D W, Yang Y, Chen Z P 2021 Ceram. Int. 47 15139 Google Scholar

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磁制冷材料LaFe_11.5Si_1.5基合金成分与磁相变温度关系的高通量计算