Fe-Ce金属间化合物结构、弹性及热力学性质的第一性原理研究
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摘要
采用基于密度泛函理论的第一性原理方法,对Fe-Ce金属间化合物的晶体结构、电子结构、弹性性质和热力学性质进行了系统的研究。生成焓和结合能的计算结果表明:只有CeFe_2能够自发生成且具有最强的稳定性,并通过电子态密度对其稳定性进行了解释。弹性性质计算结果表明:三种化合物均为韧性材料,CeFe_2具有最低的弹性模量和弹性各向异性,且其韧性最好。基于准谐近似(QHA)的方法对CeFe_2的热力学性质进行了计算,给出了Helmholtz自由能及恒容热容随温度的变化关系,声子恒容热容先随温度的升高而迅速增加,后逐渐趋于平稳,逐渐逼近Dulong-Petit极限;电子恒容热容随温度的升高线性增加,在高温时对恒容热容的贡献不可忽略。
The crystal structure,electronic structure,elastic and thermodynamic properties of Fe-Ce intermetallic compounds were systematically studied by the first-principles method based on density functional theory.The calculation results of enthalpy of formation and binding energy show that only CeFe_2 can spontaneously form and has the strongest stability.The stability of CeFe_2 is explained through the density of states.The calculation results of elastic properties show that the three compounds are all tough materials,CeFe_2 has the lowest elastic modulus and elastic anisotropy,and its toughness is the best.The thermodynamic properties of CeFe_2 are calculated based on the quasi-harmonic approximation(QHA) method,and the relationship between Helmholtz free energy and constant volume heat capacity with temperature was obtained.With the increase of temperature,the phonon constant volume heat capacity increases rapidly at first,and then stabilized gradually,which approaching the Dulong-Petit limit.The electron constant volume heat capacity increases linearly with the increase of temperature,which cannot be ignored at high temperature.
The crystal structure,electronic structure,elastic and thermodynamic properties of Fe-Ce intermetallic compounds were systematically studied by the first-principles method based on density functional theory.The calculation results of enthalpy of formation and binding energy show that only CeFe_2 can spontaneously form and has the strongest stability.The stability of CeFe_2 is explained through the density of states.The calculation results of elastic properties show that the three compounds are all tough materials,CeFe_2 has the lowest elastic modulus and elastic anisotropy,and its toughness is the best.The thermodynamic properties of CeFe_2 are calculated based on the quasi-harmonic approximation(QHA) method,and the relationship between Helmholtz free energy and constant volume heat capacity with temperature was obtained.With the increase of temperature,the phonon constant volume heat capacity increases rapidly at first,and then stabilized gradually,which approaching the Dulong-Petit limit.The electron constant volume heat capacity increases linearly with the increase of temperature,which cannot be ignored at high temperature.
引文
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[2] 张建,朱兆顺.稀土在钢中的应用[J].金属材料与冶金工程.2008,36(5):56-60.
[3] 戢景文.用稀土——发展21世纪钢的重要途径[J].稀土.2001,22(4):7-24.
[4] WAUDBY P E.Rare earth additions to steel[J].Metallurgical Reviews.1978,23(1):74-98.
[5] SHAIGAN N,QU W,IVEY D G,et al.A review of recent progress in coatings,surface modifications and alloy developments for solid oxide fuel cell ferritic stainless steel interconnects[J].Journal of Power Sources.2010,195(6):1 529-1 542.
[6] MARAZZA R,RIANI P,CACCIAMANI G.Cheminform abstract:Critical assessment of iron binary systems with light rare earths La,Ce,Pr,and Nd[J].Inorganica Chimica Acta.2008,361(14):3 800-3 806.
[7] DELOBBE A,DIAS A M,FINAZZI M,et al.X-ray magnetic circular dichroism study on CeFe2[J].Epl.1998,43(3):320-325.
[8] ZHANG Y,YANG M,DOU X M,et al.Arsenate adsorption on an Fe-Ce bimetal oxide adsorbent: Role of surface properties[J].Environmental Science & Technology,2005,39(18):7 246-7 253.
[9] SMIRNOV Y P,SOVESTNOV A E,TYUNIS A V,et al.Specific features of the electronic structure of cerium and its 4d and 5d partners in CeM2 Laves phases (M=Fe,Co,Ni,Ru,Rh,Os,Pt,Mg,Al)[J].Physics of the Solid State.1998,40(8):1 269-1 271.
[10] BRAICOVICH L,BROOKES N B,DALLERA C,et al.High-energy Ce-3d photoemission:bulk properties of CeM2 (M=Fe,Co,Ni) and Ce7Ni3[J].Physical Review B,1997,56(23):1 315 055-1 377 403.
[11] LUBORSKY F E.Magnetic properties of amorphous alloys[J].Journal of Magnetism & Magnetic Materials,1978,7(1):143-149.
[12] COEY J M D,ALLAN J E M,MINAKOV A A,et al.Ce2Fe17:Mixed valence or 4f band[J].Journal of Applied Physics,1993,73(10):5 430-5 432.
[13] KOU X C,BOER F R D,GR?SSINGER R,et al.Magnetic anisotropy and magnetic phase transitions in R2Fe17 with R=Y,Ce,Pr,Nd,Sm,Gd,Tb,Dy,Ho,Er,Tm and Lu[J].Journal of Magnetism & Magnetic Materials,1998,s177-181(97):1 002-1 007.
[14] PROKHNENKO O,RITTER C,ARNOLD Z,et al.Neutron diffraction studies of the magnetic phase transitions in Ce2Fe17 compound under pressure[J].Journal of Applied Physics,2002,92(1):385-391.
[15] ARNOLD Z,HONDA F,OOMI G,et al.Pressure induced giant magnetoresistance in Ce2Fe17 compound[J].Journal of Magnetism & Magnetic Materials,2002,242(4):797-802.
[16] JANSSEN Y,CHANG S,KREYSSIG A,et al.Magnetic phase diagram of Ce2Fe17[J].Physical Review B,2007,76(5):054 420.
[17] RAJAGOPAL A K,CALLAWAY J.Inhomogeneous electron gas[J].Physical Review B,1973,7(5):864-871.
[18] KOHN W,SHAM L J.Self-consistent equations including exchange and correlation effects[J].Physical Review,1965,140(4A):A1 133-A1 138.
[19] KRESSE G,HAFNER J.Ab initio molecular dynamics for liquid metals[J].Physical Review B Condensed Matter.1993,47(1):558.
[20] KRESSE G,FURTHMüLLER J.Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J].Computational Materials Science,1996,6(1):15-50.
[21] PE B.Projector augmented-wave method[J].Physical Review B Condensed Matter,1994,50(24):17 953.
[22] PERDEW J P,BURKE K,ERNZERHOF M.Generalized gradient approximation made simple[J].Physical Review Letters,1996,77(18):3 865.
[23] KRESSE G,FURTHMüLLER J.Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J].Physical Review B Condensed Matter.1996,54(16):11 169.
[24] BECKSTEIN O,KLEPEIS J E,HART G L W,et al.First principles elastic constants and electronic structure of alpha-Pt2Si and PtSi[J].Physical Review B,2001,63(13):134 112.
[25] TOGO A,TANAKA I.First principles phonon calculations in materials science[J].Scripta Materialia,2015,108:1-5.
[26] DUC N H,HIEN T D.Magnetic properties of (Ce,R)(Fe,Al)2 compounds[J].Journal of Magnetism & Magnetic Materials,1995,s140-144:1 113-1 114.
[27] BUSCHOW K H J,WIERINGEN J S V.Crystal structure and magnetic properties of cerium-iron compounds[J].Physica Status Solidi,1970,42(1):231-239.
[28] KRAMP S,FEBRI M,L'HéRITIER P,et al.Synthesis of magnetic intermetallics and their interstitial hydrides[J].Journal of Magnetism & Magnetic Materials,1996,s157-158(95):73-75.
[29] LU Y,LI D F,WANG B T,et al.Electronic structures,mechanical and thermodynamic properties of ThN from first-principles calculations[J].Journal of Nuclear Materials,2011,408(2):136-141.
[30] SHIMADA K,SOTA T,SUZUKI K.First-principles study on electronic and elastic properties of BN,AlN,and GaN[J].Journal of Applied Physics,1998,84(9):4 951-4 958.
[31] BORN M,HUANG K,LAX M.Dynamical theory of crystal lattices[J].American Journal of Physics,1985,39(2):113-127.
[32] VOIGT W.Lehrbuch der kristallphysik[M].Vieweg+Teubner Verlag,1966.
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[34] HILL R.The elastic behaviour of a crystalline aggregate[J].Proceedings of the Physical Society,1952,65(5):349-354.
[35] PUGH S F.XCII.Relations between the elastic moduli and the plastic properties of polycrystalline pure metals[J].Philosophical Magazine,2009,45(367):823-843.
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[37] SIEGEL A,PARLINSKI K,WDOWIK U D.Ab initio calculation of structural phase transitions in AlN crystal[J].Physical Review B,2006,74(10):104 116.
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[40] GREEFF C W,GRAF M J.Lattice dynamics and the high pressure equation of state of Au[J].Physical Review B Condensed Matter,2003,69(5):428-433.
[41] SOMMERFELD A,FRANK N H.The statistical theory of thermoelectric,galvano- and thermomagnetic phenomena in metals[J].Modern Rheumatology.1931,3(1):1-42.