Zr,Nb,V在a-Fe(C)中的占位、电子结构及键合作用的第一性原理研究
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摘要
采用第一性原理的方法计算了Zr, Nb, V固溶于a-Fe(C)后形成晶胞的体积变化率、晶胞总能、结合能、态密度、电荷布居数及力学性能,并由此研究了Zr, Nb, V与a-Fe(C)的微观作用机理.结果表明, V优先置换a-Fe(C)晶胞中顶角位置的Fe原子,而Zr, Nb优先置换a-Fe(C)晶胞中体心位置的Fe原子. Zr, Nb降低了铁素体的稳定性, Zr比Nb更难固溶于a-Fe(C). V固溶后增加了晶胞结合能,对晶胞主要起到提高韧性的作用. Zr, Nb, V固溶于铁素体后, Zr, Nb仅与Fe原子形成金属键,而V与铁素体晶胞中的Fe原子形成了金属键和Fe—V离子键,其离子键的作用均强于Zr, Nb原子与铁素体晶胞中的键合作用,是晶胞结合能增加的主要因素. Zr, Nb主要是通过弥散强化的方式改善钢铁材料的力学性能, V固溶能在一定程度上提高铁素体的韧性,是提高力学性能的主要原因.
The volume change rate, total energy, binding characteristics, state density, charge distribution number and mechanical properties of cells formed by solid solution of Zr, Nb and V in a-Fe(C) are calculated by using the first-principles method. Thus, the effect of Zr, Nb, V on a-Fe(C) are studied in this paper. The results show that V displaces Fe atoms which is at the apex angle of a-Fe(C) cells preferentially, while Zr and Nb displace Fe atoms at the body center of a-Fe(C) cells. Zr and Nb reduce the stability of ferrite, but Zr is more difficult to solidly solubilize in a-Fe(C) than Nb. Solid solution of V increases the binding energy of crystal cells,meanwhile the toughness of crystal cell is mainly improved. After solid is solubilized in ferrite, Zr and Nb atoms only form metal bonds with Fe atoms while V and Fe atoms form the metal bonds and Fe—V ionic bonds. The ionic bonds of Fe—V are stronger than metal bonds of Zr and Nb atoms with Fe atoms, which is the main factor of the cell increasing. Zr and Nb mainly improve the mechanical properties of steel material by means of dispersion strengthening. To some extent, V solid solution can improve the toughness of ferrite, which is the main reason for improving the mechanical properties.
The volume change rate, total energy, binding characteristics, state density, charge distribution number and mechanical properties of cells formed by solid solution of Zr, Nb and V in a-Fe(C) are calculated by using the first-principles method. Thus, the effect of Zr, Nb, V on a-Fe(C) are studied in this paper. The results show that V displaces Fe atoms which is at the apex angle of a-Fe(C) cells preferentially, while Zr and Nb displace Fe atoms at the body center of a-Fe(C) cells. Zr and Nb reduce the stability of ferrite, but Zr is more difficult to solidly solubilize in a-Fe(C) than Nb. Solid solution of V increases the binding energy of crystal cells,meanwhile the toughness of crystal cell is mainly improved. After solid is solubilized in ferrite, Zr and Nb atoms only form metal bonds with Fe atoms while V and Fe atoms form the metal bonds and Fe—V ionic bonds. The ionic bonds of Fe—V are stronger than metal bonds of Zr and Nb atoms with Fe atoms, which is the main factor of the cell increasing. Zr and Nb mainly improve the mechanical properties of steel material by means of dispersion strengthening. To some extent, V solid solution can improve the toughness of ferrite, which is the main reason for improving the mechanical properties.
引文
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[29]Lowther J E 2006 Phys. Rev. B 73 13
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[31]Pugh S F 1954 Philos. Mag. Series 45 823
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[2]Tang X C, Wang X F, Zhang J J 2018 Hot Working Process47 8(in Chinese)[唐兴昌,王向飞,张志坚2018热加工工艺47 8]
[3]Pan H, Wang Z D 2017 Steel Rolling 34 2(in Chinese)[潘辉,王昭东2017轧钢34 2]
[4]Zhi X H, Han Y J, Peng J Y 2008 Rare Metal Materials and Engineering 37 1(in Chinese)[智小慧,韩彦军,彭纪云2008稀有金属材料科学与工程37 1]
[5]Kang K, Kwon O, Lee W 1997 Scr. Mater. 36 36
[6]Park J, Lee Y 2007 Scr. Mater. 57 2
[7]Park J, Lee Y 2007 Scri. Mater. 57 3
[8]Liu W J, Jonas J 1998 Metall. Mater. Trans. A 19 6
[9]Uemori R, Chijiiwa R, Tamehiro H 1994 Appl. Surf. Sci. 76 6
[10]Xi T H, Chen X, Li P H 2003 Journal of Wuhan University of Science and Technology(Natural Science)26 4(in Chinese)[习天辉,陈晓,李平和2003武汉科技大学学报:自然科学版264]
[11]Gao X T, Zhang Y, Li Q, Li X, Zhang M M 2018 Heat Treatment of Metals 43 1(in Chinese)[高绪涛,张元,李强,李熙,张明明2018金属热处理43 1]
[12]Hui Y J, Pan H, Zhou N, Li R H, Li W Y, Liu K 2015 Acta Metallurgica Sinica 51 12(in Chinese)[惠亚军,潘辉,周娜,李瑞恒,李文远,刘锟2015金属学报51 12]
[13]Shi M H, Duan Z Q, Zhang P Y 2012 Journal of Northeastern University(Natural Science)33 10(in Chinese)[石明浩,段争清,张朋彦2012东北大学学报:自然科学版33 10]
[14]He K, Baker T 1996 Mater. Sci. Eng., A 215 1
[15]Wang H R, Wang W, Gao J Q 2010 Mater. Lett. 64 2
[16]Kheir Andish S, Noor I A 2008 J. Iron. Steel Res. Int. 15 4
[17]Wang M, Ma D C, Liu Z T 2014 Acta Metallurgica Sinica 503(in Chinese)[王明,马党参,刘振天2014金属学报50 3]
[18]Xue J X, Zhang R G, Liu Y P 2012 Acta Phys. Sin. 61127101(in Chinese)[薛金祥,章日光,刘燕萍2012物理学报61 127101]
[19]Lu X P, Zhang C L, Wang X H 2013 Journal of Taiyuan University of Technology 44 6(in Chinese)[户秀萍,张彩丽,王小宏2013太原理工大学学报44 6]
[20]Wen P, Li C F 2014 Acta Phys. Sin. 63 197101(in Chinese)[文平,李春福2014物理学报63 197101]
[21]Li J H, Zeng X H, Ji Z H, Hu Y P, Chen B, Fan Y P 2011Acta Phys. Sin. 60 057101(in Chinese)[李建华,曾祥华,季正华,胡益培,陈宝,范玉佩2011物理学报60 057101]
[22]Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[23]Wu H L, Zhao X Q, Gong S K 2010 Acta Phys. Sin. 59 515(in Chinese)[吴红丽,赵新青,宫声凯2010物理学报59 515]
[24]Shang J X, Yu X Y 2008 Acta Phys. Sin. 57 2380(in Chinese)[尚家香,喻显扬2008物理学报57 2380]
[25]Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 773865
[26]Feng J, Xiao B, Chen J C, Zhou T C 2009 Solid State Sci. 11259
[27]Vanderbilt D 1990 Phys. Rev. B 41 7892
[28]Ramon C D 2004 J. Math. Chem. 36 174
[29]Lowther J E 2006 Phys. Rev. B 73 13
[30]Clerc D G, Ledbetter H M 1998 J. Phys. Chem. Solids 591071
[31]Pugh S F 1954 Philos. Mag. Series 45 823
[32]Cohen M L 1985 Phys. Rev. B 32 7988