张朝辉;张立昆;吴波;叶国新;陈拓;郑耀东;王晨;

• 1:福州大学材料科学与工程学院

摘要(Abstract)：

采用四亚晶格热力学模型,辅助以第一性原理总能计算,研究了具有ThMn12原型结构的YFe10-xSix金属间化合物中元素的占位有序化行为。结果表明,YFe10.2Si1.8和YFe10Si2化合物中稀土元素Y占据2a亚晶格,Fe占据全部8i亚晶格和部分8j,8f亚晶格,Si占据部分8j,8f亚晶格,且Si更倾向于占据8f亚晶格。随温度的变化,YFe10-xSix化合物中各元素的占位有序化行为并不发生改变。本文预测结果与近期文献报道的实验结果相当吻合,间接证明了成分为YFe10Si2的化合物以ThMn12型结构的YFe10.2Si1.8相和α-(Fe,Si)固溶体相的共存形式更为合理。

关键词(KeyWords)： 稀土金属间化合物;有序化行为;热力学模型;第一性原理计算

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金项目(50971043,51001027);; 福建省青年科技创新基金项目(2007F3045)资助

作者(Authors): 张朝辉;张立昆;吴波;叶国新;陈拓;郑耀东;王晨;

参考文献(References)：

• [1]薛艳杰,李峻宏,成之绪,陈娜,杜红林.YFe10Si2晶体结构和磁结构中子衍射研究[J].原子能科学技术,2004,38:100.Xue Y J,Li J H,Cheng Z X,Chen N,Du H L.Neutron dif-fraction study on crystal and magnetic structure of YFe10 Si2[J].Atomic Energy Science and Technology(in Chin.),2004,38:100.
• [2]Buschow K H J.Structure and properties of some novel ternaryFe-rich rare-earth intermetallics[J].J.Appl.Phys.,1988,63(8):3130.
• [3]Ayres de campos J,Ferreira L P,Godinho M,Gil J M,MendesP J,Ayres de campos N,Ferreira I C,Bououdina M,BacmannM,Soubeyroux J L,Fruchart D,Collomb A.A magnetizationand neutron powder diffraction study of RFe9.25 Mo2.5 compounds(R=Y,Dy,Ho,Er)[J].J.Phys.:Condens.Matter.,1998,10:4101.
• [4]Mooij D B De,Buschow K H J.Some novel ternary ThMn12-type compounds[J].J.Less Common Met.,1988,136:207.
• [5]Sinnemann T,Erdmann K,Rosenberg M,Buschow K H J.Amossbauer and NMR spectroscopy study of RFe12-xMx intermetal-lics[J].Hyperfine Interactions,1989,50:675.
• [6]Wang X Z,Chevalier B,Berlureau T,Etourneau J,Coey J MD,Cadogan J M.Iron-rich pseudobinary alloys with theThMn12 structure obtained by melt spinning:Gd(FenAl12-n),n=6,8,10[J].J.Less Common Met.,1988,138(2):235.
• [7]Moze O,Kockelmann W A,Hofmann M,Cadogan J M,Ryan DH,Buschow K H J.Structural transitions in RNi10 Si2 interme-tallics[J].J.Phys.:Condens.Matter.,2009,21:124.
• [8]Christides C,Anagnostou M,Hongshuo L,Kostikas A,NiarchosD.Spin-reorientation transitions and crystalline electric fieldparameters in RFe10T2(R=rare earth;T=Si or V)intermetalliccompounds[J].Phys.Rev.B,1991,44(5):2182.
• [9]Lin C,Li G Z,Liu Z X,Jiang H W,Wan Z,Yang J L,ZhangB S,Ding Y F.Neutron-diffraction study of YFe10-x CoxSi2[J].J.Appl.Phys.,1991,70(10):6543.
• [10]陈东风,勾成,孙凯,杨继廉,杨应昌,杨金波,崔波.YFe10Mo2的粉末中子衍射研究[J].原子能科学技术,1997,31:17.Chen D F,Gou C,Sun K,Yang J L,Yang Y C,Yang J B,CuiB.Powder neutron diffraction study of YFe10 Mo2[J].AtomicEnergy Science and Technology(in Chin.),1997,31:17.
• [11]Qian P,Chen N X,Shen J.Atomistic simulation for the phasestability,site preference and thermal expansion of YFe12-x Tx(T=Ti,V,Cr,Mn,Zr,Nb,Mo,W)[J].Sold State Com-mun,2005,134:771.
• [12]黄整,陈波,麻焕锋,张秀兰,高国强,强伟荣,孙光爱.过渡族金属替代元素M对YFe11M系统的磁性质的影响[J].物理学报,2008,57(3):1867.Huang Z,Chen B,Ma H F,Zhang X L,Gao G Q,Qiang W R,Sun G A.The effect of the subsituted transitional atom M on themagnetism of the intermetallic compounds YFe11 M[J].ActaPhysica Sinca(in Chin.),2008,57(3),1867.
• [13]Wang Y,Shen J,Chen N X,Wang J L.Theoretical investiga-tion on site preference of foreign atoms in rare-earth intermetallics[J].J.Alloys Compd.,2001,319:62.
• [14]Qian P,Chen N X,Shen J.Investigation of structural stabilityand site preference of Dy(Fe,T)12 and Dy(Fe,T)12 Nx(T=Ti,V,Cr,Nb,Mo)[J].Intermetallics,2005,13:778.
• [15]Qian P,ChenNX,ShengJ.Structuralstabilityandsiteprefer-ence of Pr(Fe,M)12 and Pr(Fe,M)12Nx(M=Ti,V,Cr,Mo)[J].Modelling Simul.Mater.Sci.Eng.,2005,13:851.
• [16]Saunders N,Miodownik A P.Calphad,calculation of phase di-agrams:A comprehensive guide.In:Cahn R W(Eds.).Perga-mon Materials Series[M].Cambrige:Pergamon,1998.
• [17]Wu B,Zinkevich M,Aldinge F,Chu M Y,Shen J Y.Predic-tion of the ordering behaviours of the orthorhombic phase based onTi2AlNb alloys by combining thermodynamic model with ab-initiocalculation[J].Intermetallics,2008,16(1):42.
• [18]吴波,陈露,付金彪,张朝辉,李强.Ti2AlNb基合金热处理中的相结构与相变预测[J].材料热处理学报,2009,30(4):189.Wu B,Chen L,Fu J B,Zhang C H,Li Q.Prediction of phasestructure and phase transition of Ti2AlNb2 based alloy[J].Transactions of Materials and Heat Treatment(in Chin.),2009,30(4):189.
• [19]Zheng Y D,Wu B,Zhang C H,Dai P Q.Prediction of the siteoccupations of the ThMn12-type intermetallics YFe12-x Mox bycombining thermodynamic model with ab-initio calculations[J].Intermetallics,2010,18:1465.
• [20]Mats H.The compound energy formalism[J].J.AlloysCompd.,2001,320(2):161.
• [21]Andersson J O,Helander T,Hglund L.Thermo-calc&DIC-TRA[J].Computational tools for materials,Calphad,2002,26:273.
• [22]Wang Y,Curtarolo S,Jiang C,Arroyave R,Wang T,Ceder G,Chen L Q,Liu Z K.Ab initio lattice stability in comparisonwith CALPHAD lattice stability[J].Calphad,2004,28:79.
• [23]Charles K.Introduction to Solid State Physics[M].USA:Wi-ley,2004.20.
• [24]Batchelder,Simmons D N R O.Lattice constants and thermalexpansivities of silicon and of calcium fluoride between 6 and 322K[J].J.Chem.Phys.,1964,41:2341.