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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.
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关键词:
- 铁磁性坍塌临界压力 /
- 软模相变 /
- 第一性原理 /
- Fe3Pt晶态因瓦合金
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[21] Blöchl P E 1994 Phys. Rev. B 50 17953
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[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
-
[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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