高压下有序晶态合金Fe3Pt的低能声子不稳定性及磁性反常

成泰民; 张龙燕; 孙腾; 张新欣; 朱林; 李林

doi:10.7498/aps.64.146301

摘要

有序晶态Fe3Pt因瓦合金处于一种特殊的磁临界状态, 这种磁临界状态下体系的晶格动力学稳定性对压力极为敏感. 基于密度泛函理论的第一性原理的投影缀加平面波方法研究了不同晶态合金的Fe3Pt的焓和磁性随压力的变化规律, 结果表明, 在压力小于18.54 GPa下, P4/mbm结构是热力学稳定的相. Pm3m结构、I4/mmm结构、DO22结构的Fe3Pt在铁磁性坍塌临界压力附近体系的总磁矩急剧下降并具有振荡现象, 且I4/mmm结构和DO22结构的Fe3Pt 在临界压力附近出现了Fe1原子磁矩反转现象. 在43 GPa下, DO22结构的Fe3Pt出现了亚铁磁微观磁特性突然增强且伴随着体积突然增大的现象. 在高压下, 对Pm3m结构Fe3Pt的晶格动力学计算表明, 压力小于26.95 GPa的铁磁态下体系的自发磁化诱导了体系横向声学支声子软化, 表明体系中存在很强的自发体积磁致伸缩. 特别是在铁磁性坍塌临界压力41.9 GPa至磁性完全消失的57.25 GPa压力区间, 晶格动力学稳定性对压力更加敏感. 压力大于57.25 GPa时, 压力诱导了体系声子谱的稳定.

关键词:

Abstract

The ordered crystalline Fe3Pt invar alloy is in a special magnetic critical state under which the lattice dynamic stability of the system is extremely sensitive to the external pressure. Using projection augmented plane wave method based on the density functional theory, we calculate the dependences of enthalpy and magnetism of different crystalline alloys of Fe3Pt on external pressure. The results reveal that the P4/mbm structure is thermodynamically stable under pressures below 18.54 GPa. The total magnetic moments of Pm3m, I4/mmm and DO22 structures decrease rapidly and oscillate near the ferromagnetic collapse critical pressure. Furthermore in I4/mmm and DO22 structures the atomic magnetic moment of Fe1 reverses near the critical pressure. At a pressure of 43 GPa, the micro-ferrimagnetic property in DO22 structure becomes apparently strengthened while its volume increases rapidly. The lattice dynamic calculation shows that the spontaneous magnetization of the system in ferromagnetic states induces the softening of the transverse acoustic phonon TA1(M) in the Fe3Pt of Pm3m structure, and there exists a strong spontaneous volume magnetostriction at pressures below 26.95 GPa. Especially, in the pressure range between the ferromagnetic collapse critical pressure 41.9 GPa and the magnetism completely disappearing pressure 57.25 GPa, the lattice dynamic stability is more sensitive to the pressure. The pressure induces the stability of the phonon spectrum of the system at pressures above 57.25 GPa.

Keywords:

ferromagnetic collapse critical pressure /
soft mode phase transitions /
first principles /
crystalline invar alloy Fe3Pt

作者及机构信息

1.
沈阳化工大学数理系, 沈阳 110142;

2.
东北大学理学院, 沈阳 110004

基金项目: 国家自然科学基金(批准号: 11374215)、吉林大学超硬材料国家重点实验室开放课题(批准号: 201304)、中国博士后科学基金(批准号: 200940501018)和辽宁省教育厅科学研究项目(批准号: L2014172)资助的课题.

Authors and contacts

1.
Department of Mathematics and Physics, Shenyang University of Chemical Technology, Shenyang 110142, China;

2.
College of Sciences, Northeastern University, Shenyang 110004, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11374215), the Open Project of State Key Laboratory of Superhard Materials (Jilin University, China) (Grant No. 201304), the Scientific Research Foundation of the China Postdoctor Program (Grant No. 200940501018), and the Scientific Study Project from Liaoning Ministry of Education, China (Grant No. L2014172).

参考文献

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[2]	Xu J H, Oguchi T 1987 Phys. Rev. B 35 6940
[3]	Ravindran P, Subramoniam G, Asokamani R 1996 Phys. Rev. B 53 1129
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[8]	Noda Y, Endoh Y 1988 J. Phys. Soc. Jpn. 57 4225
[9]	Ishikawa Y, Ondera S, Tajima K 1979 J. Magn. Magn. Mater. 10 183
[10]	Xianyu Z, Ishikawa Y, Onodera S 1982 J. Phys. Soc. Jpn. 51 1799
[11]	Xianyu Z, Ishikawa Y, Fukunaga T, Watanabe N 1985 J. Phys. F: Met. Phys. 15 1799
[12]	Lu Z C, Xianyu Z, Li J Z, Kang J, Ye C T, Li Z Q, Shen B G 1995 J. Magn. Magn. Mater. 140-144 219
[13]	Xianyu Z, Li J Z, Lu Z C, Kang J, Ye C T, Li Z Q 1995 Physica B 213-214 535
[14]	Wiele N, Franz H, Petry W 1999 Physica B 263-264 716
[15]	Gruner M E, Adeagbo W A, Zayak A T, Hucht A, Entel P 2010 Phys. Rev. B 81 064109
[16]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[17]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15
[18]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[19]	Perdew J P, Burke S, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[21]	Blöchl P E 1994 Phys. Rev. B 50 17953
[22]	Togo A, Oba F, Tanaka I 2008 Phys. Rev. B 78 134106
[23]	Menshikov A, Tarnkzi T, Krhn E 1975 Phys. Stat. Sol. (a) 28 K85
[24]	Whl M, Sandratskii L M, Kibler J 1995 J. Magn. Magn. Mater. 140-144 225
[25]	Nakata Y 2003 Mater. Trans. 44 1706
[26]	Kunzler J V, Grandi T A, Schreiner W H, Pureur P, Brandao D E 1980 J. Phys. Chem. Solids 41 1023
[27]	Ilyushin A S, Wallace W E 1976 J. Solid State Chem. 17 385
[28]	Dasgupta A, Horton J A, Liu C T 1984 High Temp. Alloys: Theory Des. [Proc. Conf.] 115
[29]	Zunger A, Wei S H, Ferreira L G, Bernard J E 1990 Phys. Rev. Lett. 65 353
[30]	Abrikosov I A, Simak S I, Johansson B 1997 Phys. Rev. B 56 9319
[31]	van de Walle A, Tiwary P, de Jong M, Olmsted D L, Asta M, Dick A, Shin D, Wang Y, Chen L Q, Liu Z K 2013 CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 42 13

施引文献

[1]	Nataf L, Decremps F, Gauthier M, Canny B 2006 Phys. Rev. B 74 184422
[2]	Xu J H, Oguchi T 1987 Phys. Rev. B 35 6940
[3]	Ravindran P, Subramoniam G, Asokamani R 1996 Phys. Rev. B 53 1129
[4]	Ravindran P, Asokamani R 1994 Phys. Rev. B 50 668
[5]	Wassermann E F, Schubert N, Kktner J, Rellinghaus B 1995 J. Magn. Magn. Mater. 140-144 229
[6]	Endoh Y 1979 J. Magn. Magn. Mater. 10 177
[7]	Tajima K, Endoh Y, Ishikawa Y 1976 Phys. Rev. Lett. 37 519
[8]	Noda Y, Endoh Y 1988 J. Phys. Soc. Jpn. 57 4225
[9]	Ishikawa Y, Ondera S, Tajima K 1979 J. Magn. Magn. Mater. 10 183
[10]	Xianyu Z, Ishikawa Y, Onodera S 1982 J. Phys. Soc. Jpn. 51 1799
[11]	Xianyu Z, Ishikawa Y, Fukunaga T, Watanabe N 1985 J. Phys. F: Met. Phys. 15 1799
[12]	Lu Z C, Xianyu Z, Li J Z, Kang J, Ye C T, Li Z Q, Shen B G 1995 J. Magn. Magn. Mater. 140-144 219
[13]	Xianyu Z, Li J Z, Lu Z C, Kang J, Ye C T, Li Z Q 1995 Physica B 213-214 535
[14]	Wiele N, Franz H, Petry W 1999 Physica B 263-264 716
[15]	Gruner M E, Adeagbo W A, Zayak A T, Hucht A, Entel P 2010 Phys. Rev. B 81 064109
[16]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[17]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15
[18]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[19]	Perdew J P, Burke S, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[21]	Blöchl P E 1994 Phys. Rev. B 50 17953
[22]	Togo A, Oba F, Tanaka I 2008 Phys. Rev. B 78 134106
[23]	Menshikov A, Tarnkzi T, Krhn E 1975 Phys. Stat. Sol. (a) 28 K85
[24]	Whl M, Sandratskii L M, Kibler J 1995 J. Magn. Magn. Mater. 140-144 225
[25]	Nakata Y 2003 Mater. Trans. 44 1706
[26]	Kunzler J V, Grandi T A, Schreiner W H, Pureur P, Brandao D E 1980 J. Phys. Chem. Solids 41 1023
[27]	Ilyushin A S, Wallace W E 1976 J. Solid State Chem. 17 385
[28]	Dasgupta A, Horton J A, Liu C T 1984 High Temp. Alloys: Theory Des. [Proc. Conf.] 115
[29]	Zunger A, Wei S H, Ferreira L G, Bernard J E 1990 Phys. Rev. Lett. 65 353
[30]	Abrikosov I A, Simak S I, Johansson B 1997 Phys. Rev. B 56 9319
[31]	van de Walle A, Tiwary P, de Jong M, Olmsted D L, Asta M, Dick A, Shin D, Wang Y, Chen L Q, Liu Z K 2013 CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 42 13

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