The density functional theory (DFT) and density functional perturbation theory (DFPT) within the quasi-harmonic ap-proximation were employed to investigate the activity coefficient of Y in dilute Fe-Y solid solution. The ground states of Fe-Y com-pounds and the thermodynamic properties of bcc Fe were calculated, and the stable and metastable structures of Fe-Y compounds were predicted as well. With the temperature increasing, the Y activity coefficient in bcc Fe matrix increased rapidly, and the interac-tion between Y and Fe became more favorable. Based on the calculated thermodynamic properties, the solubility of Y in bcc Fe ma-trix as a function of temperature was predicted, and compared with the experimental data.
参考文献
| [1] | S.K. Samanta;S.K. Mitra;T.K. Pal.Effect of rare earth elements on microstructure and oxidation behaviour in TIG weldments of AISI 316L stainless steel[J].Materials Science & Engineering, A. Structural Materials: Properties, Misrostructure and Processing,20061/2(1/2):242-247. |
| [2] | Lei Chen;Xiaocong Ma;Longmei Wang;Xiaoning Ye.Effect of rare earth element yttrium addition on microstructures and properties of a 21Cr-llNi austenitic heat-resistant stainless steel[J].Materials & design,20114(4):2206-2212. |
| [3] | Yangyang Zhao;Junfeng Wang;Shu Zhou;Xiaodong Wang.Effects of rare earth addition on microstructure and mechanical properties of a Fe-15Mn-1.5Al-0.6C TWIP steel[J].Materials Science & Engineering, A. Structural Materials: Properties, Misrostructure and Processing,2014:106-113. |
| [4] | Su XP;Tedenac JC.Thermodynamic modeling of the ternary Ce-Fe-Sb system: Assessment of the Ce-Sb and Ce-Fe systems[J].Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,20064(4):455-460. |
| [5] | K. Iwata;T. Matsumiya;H. Sawada;K. Kawakami.Prediction of thermodynamic properties of solute elements in Si solutions using first-principles calculations[J].Acta materialia,20032(2):551-559. |
| [6] | Liu, S.;Hallstedt, B.;Music, D.;Du, Y..Ab initio calculations and thermodynamic modeling for the Fe-Mn-Nb system[J].Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,2012:43-58. |
| [7] | Wen, Y.;Liu, Y.;Hirata, A.;Liu, F.;Fujita, T.;Dou, Y.;Liu, D.;Liu, B.;Liu, Z.;Liu, C.T..Innovative processing of high-strength and low-cost ferritic steels strengthened by Y-Ti-O nanoclusters[J].Materials Science & Engineering, A. Structural Materials: Properties, Misrostructure and Processing,2012:59-69. |
| [8] | Jiang Y;Smith JR;Evans AG.Temperature dependence of the activity of Al in dilute Ni(Al) solid solutions[J].Physical review, B. Condensed matter and materials physics,200622(22):4110-1-4110-7-0. |
| [9] | W. J. Golumbfskie;R. Arroyave;D. Shin.Finite-temperature thermodynamic and vibrational properties of Al-Ni-Y compounds via first-principles calculations[J].Acta materialia,20068(8):2291-2304. |
| [10] | Kresse G.;Furthmuller J..EFFICIENT ITERATIVE SCHEMES FOR AB INITIO TOTAL-ENERGY CALCULATIONS USING A PLANE-WAVE BASIS SET[J].Physical Review.B.Condensed Matter,199616(16):11169-11186. |
| [11] | Togo A;Oba F;Tanaka I.First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures[J].Physical review, B. Condensed matter and materials physics,200813(13):134106-1-134106-9-0. |
| [12] | Jiang DE.;Carter EA..Carbon dissolution and diffusion in ferrite and austenite from first principles - art. no. 214103[J].Physical review, B. Condensed matter and materials physics,200321(21):4103-0. |
| [13] | Sabiryanov RF.;Jaswal SS..Electronic structure and magnetic properties of Y-Fe compounds[J].Physical Review.B.Condensed Matter,199813(13):7767-7772. |
| [14] | Ma Huan-Feng;Huang Zheng;Chen Bo;Qiang Wei-Rong;Pan Min.The stabilization effect of substituted atoms and magnetism for intermetallic compounds YFe12-xCrx[J].中国物理B（英文版）,2009(5):1991-1995. |
| [15] | MA HuanFeng;UANG Zheng;HEN Bo;IANG WeiRong;UN GuangAi.The stabilization effect of the substituted atoms and the magnetism for intermetallic compounds YFe12-xVx[J].中国科学：物理学 力学 天文学(英文版),2010(7):1239-1243. |
| [16] | Shang, S.L.;Wang, J.;Wang, Y.;Du, Y.;Liu, Z.K..Phonon and thermodynamic properties of Al-Mn compounds: A first-principles study[J].Computational Materials Science,20117(7):2096-2103. |
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