Fe_(52)T_2(T=Cr,Mn,Co,Ni)合金bcc与fcc相结构的第一性原理研究
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摘要
运用基于密度泛函理论的第一性原理方法研究稀释掺杂的Fe_(52)T_2(T=Cr, Mn, Co, Ni)合金铁磁bcc相和反铁磁fcc相结构的晶格参数、磁性和两相的相对稳定性。结果表明:晶格参数和体模量随掺杂元素d壳层电子个数的变化关系不能用简单的d能带填充图像解释,说明FeT合金中存在较强的磁-结构耦合效应。FeT合金的铁磁bcc相比反铁磁fcc相稳定。反铁磁相呈四方结构,晶格常数c/a比值约为1.07,此相结构可能是一个亚稳态。晶格结构的变化引起电子的重新分布,导致不同磁结构和局域原子磁矩。
The lattice parameter, local magnetic moment and the relative stability of ferromagnetic bcc and antiferromagnetic fcc phases structure of Fe_(52)T_( 2)(T=Cr,Mn,Co,Ni) alloys were studied by first principles method based on density functional theory. The results show that the dependence of lattice parameters and bulk modulus on the d shell electron number of dopant elements cannot be simply explained by the d band filling image. This fact suggests that there is a strong magneto-structural coupling effect in FeT alloys. For FeT alloys, the ferromagnetic bcc phase is more stable compared with the fcc phase. The antiferromagnetic phase is tetragonal with c/a ratio about 1.07, and this phase structure can be a metastable state. The change of lattice structure leads to redistribution of electrons, and thus results in different magnetic order and local magnetic moment.
The lattice parameter, local magnetic moment and the relative stability of ferromagnetic bcc and antiferromagnetic fcc phases structure of Fe_(52)T_( 2)(T=Cr,Mn,Co,Ni) alloys were studied by first principles method based on density functional theory. The results show that the dependence of lattice parameters and bulk modulus on the d shell electron number of dopant elements cannot be simply explained by the d band filling image. This fact suggests that there is a strong magneto-structural coupling effect in FeT alloys. For FeT alloys, the ferromagnetic bcc phase is more stable compared with the fcc phase. The antiferromagnetic phase is tetragonal with c/a ratio about 1.07, and this phase structure can be a metastable state. The change of lattice structure leads to redistribution of electrons, and thus results in different magnetic order and local magnetic moment.
引文
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[5] MEDVEDEVA N I,VAN A D,MEDVEDEVA J E. The effect of carbon distribution on the manganese magnetic moment in bcc Fe-Mn alloy[J]. Journal of Physics Condensed Matter,2011,23:326003.
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[7] LI X Y,KONG L T,LIU B X. Enhanced magnetic moment of Fe in fcc-structured Fe-Ag and Fe-Au alloys synthesized by ion-beam manipulation[J]. Physical Review B,2005,72:054118.
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[9] 乔瑞芳,毕洪运,陈玉喜. Ti,Nb和W复合强化超纯铁素体不锈钢的高温析出行为[J]. 材料工程,2016,44(5):22-28. QIAO R F,BI H Y,CHEN Y X. Precipitation behavior of (Ti, Nb, W)-modified ferritic stainless steel during high-temperature aging[J]. Journal of Materials Engineering,2016,44(5):22-28.
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[11] 许军,李会芳,程从前,等.基于应力松弛实验对服役25Cr35Ni型耐热钢的高温性能评估[J]. 材料工程,2017,45(8):96-101. XU J,LI H F,CHENG C Q,et al. High temperature performance evaluation of as-serviced 25Cr35Ni type heat-resistant steel based on stress relaxation tests[J]. Journal of Materials Engineering,2017,45(8):96-101.
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[16] WANG W Y,SHANG S L,WANG Y,et al. Lattice distortion induced anomalous ferromagnetism and electronic structure in FCC Fe and Fe-TM (TM=Cr, Ni, Ta and Zr) alloys[J]. Materials Chemistry & Physics,2015,162:748-756.
[17] HOHENBERG P, KOHN W. Inhomogeneous electron gas[J]. Physical Review B,1965,136:864.
[18] KOHN W,SHAM L J. Self-consistent equations including exchange and correlation effects[J]. Physical Review A,1965,40: 1133-1138.
[19] KRESSE G,HANFNER J. Ab initio molecular dynamics of liquid metals[J]. Physical Review B,1993,47:558.
[20] PERDEW J P,BURKE K,ERNZERHOF M. Errata:generalized gradient approximation made simple[J]. Physical Review Letters,1996,77:3865-3868.
[21] BL?CHL P E. Projector augmented-wave method[J]. Physical Review B,1994,50(24):17953-17979.
[22] MONKHORST H J,PACK J D. On special points for Brillouin zone integrations[J]. Physical Review B,1976,13:5188-5192.
[23] MURNAGHAN F D. The compressibility of media under extreme pressures[J]. Proceedings of the National Academy of Science of the United States of America,1944,30(9):244-247.
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[26] 金汉民.磁性物理[M]. 北京:科学出版社,2013:65-69. JIN H M. Magnetic physics[M]. Beijing:Science Press,2013:65-69.
[27] JANAK J F,WILLIAMS A R. Ground-state thermomechanical properties of some cubic elements in the local-density formalism[J]. Physical Review B,1976,12:1257-1261.
[28] ANTROPOV V P,KATSNELSON M I,Van SCHILFGAARDE M,et al. Ab initio spin dynamics in magnets[J]. Physical Review Letters,1995,75:729-732.
[29] BOUKHVALOV D W,GORNOSTYREV Y N,KATSNELSON M I,et al. Magnetism and local distortions near carbon impurity in gamma-iron[J]. Physical Review Letters,2007,99:247205.
[30] LIN W,XU J H,FREEMAN A J. Electronic structure, cohesive properties, and phase stability of Ni3V,Co3V,and Fe3V[J]. Physical Review B,1992,45:10863-10871.