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The influence of La on the Cu precipitation in bcc-Fe is determined by first-principles density functional calculations. The binding energies of La-vacancy, Cu-vacancy pairs, and La-Cu pair are calculated, and the effects of La atoms on the diffusion activation energy of Cu atoms in bcc-Fe are considered. It is found that there exist strong attractive interactions between La atom and vacancy and between La atom and adjacent Cu atom. In addition, the formation energy of the vacancy adjacent to Cu atom increases significantly with the La addition, suggesting that vacancy is difficult to form in the La and Cu segregation zone. Meantime, we find that the migration energy of Cu atom is enhanced due to the attractions of La atom to adjacent vacancy and Cu atom. The calculated results of the vacancy formation energy and migration energy indicate that Cu atom possesses a higher diffusion activation energy after the La addition, and in turn, delays the segregation and precipitation process of the Cu rich phase in bcc-Fe.
[1] Mulholland M D, Seidman D N 2011 Acta Mater. 59 1881
[2] Deschamps A, Militzer M, Poole W J 2001 ISIJ Int. 41 196
[3] Kolli R P, Seidman D N 2008 Acta Mater. 56 2073
[4] Farzadfar S A, Sanjari M, Jung I H, Essadiqi E, Yue S 2011 Mater. Sci. Eng. A 528 6742
[5] Koen B, Peter T J, Bart B 2013 J. Clean. Prod. 51 1
[6] Meng Z H, Li J B, Guo Y Q, Wang Y 2012 Acta Phys. Sin. 61 107101 (in Chinese) [孟振华, 李俊斌, 郭永权, 王义 2012 61 107101]
[7] Arenas M A, Damborenea J J 2003 Electrochim. Acta 48 3693
[8] Wang H Y, Li W X, Ren H P, Huang L Y, Wang X Y 2010 J. Rare Earth 28 134
[9] Frangini S, Loreti S 2007 Corros. Sci. 49 3969
[10] Wu W X, Jin L, Dong J, Zhang Z Y, Ding W J 2012 Mater. Sci. Eng. A 556 519
[11] Ji J W 2005 Chin. Rare Earth 22 7 (in Chinese) [戢景文 2005 稀土 22 7]
[12] You Y, Yan M F 2013 Comput. Mater. Sci. 73 120
[13] Liu Z C, Ren H P 2007 Diffusion Phase Transformation of Supercooled Austenite (Beijing: Science Press) p75(in Chinese) [刘宗昌, 任慧平 2007 过冷奥氏体扩散型相变 (北京: 科学出版社) 第75页]
[14] Yao P X, Shi J Z 2012 Comput. Mater. Sci. 63 329
[15] Jiang D E, Emily A 2003 Phys. Rev. B 67 214103
[16] Graeme H, Blas P U 2000 J. Chem. Phys. 113 9901
[17] Par O, Christophe D, Janne W 2007 Phys. Rev. B 75 014110
[18] Gorbatov O I, Korzhavyi P A, Ruban A V, Johansson B, Gornostyrev Y N 2011 J. Nucl. Mater. 419 248
[19] Dongwon S, Christopher W 2010 Acta Mater. 58 531
[20] Mantina M, Shang S L, Wang Y, Chen L Q, Liu Z K 2009 Phys. Rev. B 80 184111
[21] Wu Q, Li S S, Ma Y, Gong S K 2012 Chin. Phys. B 21 109102
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[1] Mulholland M D, Seidman D N 2011 Acta Mater. 59 1881
[2] Deschamps A, Militzer M, Poole W J 2001 ISIJ Int. 41 196
[3] Kolli R P, Seidman D N 2008 Acta Mater. 56 2073
[4] Farzadfar S A, Sanjari M, Jung I H, Essadiqi E, Yue S 2011 Mater. Sci. Eng. A 528 6742
[5] Koen B, Peter T J, Bart B 2013 J. Clean. Prod. 51 1
[6] Meng Z H, Li J B, Guo Y Q, Wang Y 2012 Acta Phys. Sin. 61 107101 (in Chinese) [孟振华, 李俊斌, 郭永权, 王义 2012 61 107101]
[7] Arenas M A, Damborenea J J 2003 Electrochim. Acta 48 3693
[8] Wang H Y, Li W X, Ren H P, Huang L Y, Wang X Y 2010 J. Rare Earth 28 134
[9] Frangini S, Loreti S 2007 Corros. Sci. 49 3969
[10] Wu W X, Jin L, Dong J, Zhang Z Y, Ding W J 2012 Mater. Sci. Eng. A 556 519
[11] Ji J W 2005 Chin. Rare Earth 22 7 (in Chinese) [戢景文 2005 稀土 22 7]
[12] You Y, Yan M F 2013 Comput. Mater. Sci. 73 120
[13] Liu Z C, Ren H P 2007 Diffusion Phase Transformation of Supercooled Austenite (Beijing: Science Press) p75(in Chinese) [刘宗昌, 任慧平 2007 过冷奥氏体扩散型相变 (北京: 科学出版社) 第75页]
[14] Yao P X, Shi J Z 2012 Comput. Mater. Sci. 63 329
[15] Jiang D E, Emily A 2003 Phys. Rev. B 67 214103
[16] Graeme H, Blas P U 2000 J. Chem. Phys. 113 9901
[17] Par O, Christophe D, Janne W 2007 Phys. Rev. B 75 014110
[18] Gorbatov O I, Korzhavyi P A, Ruban A V, Johansson B, Gornostyrev Y N 2011 J. Nucl. Mater. 419 248
[19] Dongwon S, Christopher W 2010 Acta Mater. 58 531
[20] Mantina M, Shang S L, Wang Y, Chen L Q, Liu Z K 2009 Phys. Rev. B 80 184111
[21] Wu Q, Li S S, Ma Y, Gong S K 2012 Chin. Phys. B 21 109102
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