采用基于密度泛函理论的第一性原理,系统研究了Heusler合金Fe2CuGa的结构、磁性、弹性性能和电子性质.计算结果表明:立方相的基态结构是铁磁态的Hg2CuTi结构.立方到四方的相变几乎是体积不变的,这是形状记忆合金的特性.奥氏体和马氏体的磁矩分别是4.48和4.56μB/f.u..另外,预测了Fe2CuGa的弹性系数.Fe2CuGa的立方结构在力学上是不稳定的而四方结构是稳定的.根据体模量和剪切模量的比值,发现Fe2CuGa在本质上是可延展的.利用态密度的方法解释了Fe2CuGa马氏体相变的来源.
参考文献
| [1] | 王涛,戴品强,项忠楠,杨俊强,谢宇玲.生物医用Ti-Nb-Sn合金的超弹性[J].材料科学与工程学报,2008(06):940-945. |
| [2] | 史艳华,刘兴江,齐锦刚,关元礼.不同扩径率对Fe-Mn-Si-Cr形状记忆合金管接头形状记忆效应的影响[J].材料科学与工程学报,2004(05):750-752. |
| [3] | A .Sozinov,N.Lanska,A.Soroka,W.Zou.12% magnetic fieldinduced strain in Ni-Mn-Ga-based non-modulated martensite[J].Applied Physics Letters,2013,102(2):021902~021906.,2013. |
| [4] | G.D.Liu,J.L.Chen,Z.H.Liu,et al .Martensitic transformation and shape memory effect in a ferromagnetic shape memory alloy:Mn2NiGa[J].Applied Physics Letters,2005,87(26):262504~262504.,2005. |
| [5] | G.D.Liu,X.F.Dai,S.Y.Yu,et al .Physical and electronic structure and magnetism of Mn2NiGa:Experiment and densityfunctional theory calculations[J].Physical Review B,2006,74(5):054435~054450.,2006. |
| [6] | 朱晓莹,张虹,白书欣.粘结Ni52Mn24.4Ga23.6磁体研究[J].材料科学与工程学报,2005(03):439-443. |
| [7] | A .Chakrabarti,S.R.Barman.Theoretical prediction of shape memory behavior and ferrimagnetism in Mn2NiIn[J].Applied Physics Letters,2009,94(16):161908~161910.,2009. |
| [8] | S .Paul,S.Ghosh.First-principles prediction of shape memory behavior and ferrimagnetism in Mn2NiSn[J].Journal of Physics:Condensed Matter,2011,23(20):206003~206008.,2011. |
| [9] | Z .Wu,Z.Liu,H.Yang,Y.Liu,G.Wu.Martensitic and magnetic transformation behaviours in Mn50 Ni42-x Sn8Cox polycrystalline alloys[J].Journal of Physics D:Applied Physics,2011,44(38):385403~385410.,2011. |
| [10] | Z .Wu,Z.Liu,H.Yang,Y.Liu,G.Wu.Effect of Co addition on martensitic phase transformation and magnetic properties of Mn50 Ni40-x In10 Cox polycrystalline alloys[J].Intermetallics,2011,19(12):1839~1848.,2011. |
| [11] | A.L.Dons,G.Heiberg,J.Voje,et al .On the effect of additions of Cu and Mg on the ductility of AlSi foundry alloys cast with a cooling rate of approximately 3 K/s[J].Materials Science and Engineering:A,2005,413(15):561~566.,2005. |
| [12] | I.Glavatskyy,N.Glavatska,A.Dobrinsky,et al .Crystal structure and high-temperature magnetoplasticity in the new NiMn-Ga-Cu magnetic shape memory alloys[J].Scripta Materialia,2007,56(7):565~568.,2007. |
| [13] | J .Wang,H.Bai,C.Jiang,Y.Li,H.Xu.A highly plastic Ni50Mn25 Cu18 Ga7 high-temperature shape memory alloy[J].Materials Science and Engineering:A,2010,527:1975~1978.,2010. |
| [14] | M.D.Segall,P.J.D.Lindan,M.J.Probert,et al .Firstprinciples simulation:ideas,illustrations and the CASTEP code[J].Journal of Physics:Condensed Matter,2002,14(11):2717~2744.,2002. |
| [15] | P .Hohenberg,W.Kohn.Inhomogeneous Electron Gas[J].Physical Review,1964,136:B864~B871.,1964. |
| [16] | D .Vanderbilt.Soft self-consistent pseudopotentials in a generalized eigenvalue formalism[J].Physical Review B,1990,41(11):7892~7895.,1990. |
| [17] | J .P.Perdew,K.Burke,M.Ernzerhof.Generalized Gradient Approximation Made Simple[J].Physical Review Letters,1996,77(18):3865~3868.,1996. |
| [18] | H .J.Monkhorst,J.D.Pack.Special points for Brillouin-zone integrations[J].Physical Review B,1976,13(12):5188~5192.,1976. |
| [19] | 胡洁琼,谢明,张吉明,刘满门,杨有才,陈永泰.Au-Sn金属间化合物的第一性原理研究[J].物理学报,2013(24):247102-1-247102-8. |
| [20] | H .C.Kandpal,G.H.Fecher,C.Felser.Calculated electronic and magnetic properties of the half-metallic,transition metal based Heusler compounds[J].Journal of Physics D:Applied Physics,2007,40(6):1507~1527.,2007. |
| [21] | H.Z.Luo,Z.Y.Zhu,L.Ma,et al .Electronic structure and magnetic properties of Fe2YSi (Y=Cr,Mn,Fe,Co,Ni)Heusler alloys:a theoretical and experimental study[J].Journal of Physics D:Applied Physics,2007,40(22):7121~7127.,2007. |
| [22] | B.L.Ahuja,B.K.Sharma,S.Mathur,et al .Magnetic Compton scattering study of Ni2+x Mn1-x Ga ferromagnetic shape-memory alloys[J].Physical Review B,2007,75(13):134403~134411.,2007. |
| [23] | V.V.Khovailo,V.Novosad,T.Takagi,et al .Magnetic properties and magnetostructural phase transitions in Ni2+x Mn1 x Ga shape memory alloys[J].Physical Review B,2004,70(17):174413~174418.,2004. |
| [24] | J .Wang,S.Yip,S.R.Phillpot,D.Wolf.Crystal instabilities at finite strain[J].Physical Review Letters,1993,71(25):4182~4185.,1993. |
| [25] | O.Beckstein,J.E.Klepeis,et al .First-principles elastic constants and electronic structure of α-Pt2Si and PtSi[J].Physical Review B,2001,63(13):134112~134123.,2001. |
| [26] | S .F.Pugh.Relations between the elastic moduli and the plastic properties of polycrystalline pure metals[J].Philosophical Magazine,1954,45(367):823~843.,1954. |
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