Ti C N在Fe基中的合金化效应及对键合性质的影响 2012薛金祥 物理学报 (章日光第二作者).pdf

n Acta Phys Sin Vol 61 No 12 2012 127101 Ti C N 333 Fe 777zzz AAA999 555 KKK 7 1 F12 4 d2 1 n 030024 2 n u E 030024 2011 c 9 15 F 2011 c 11 7 F Uv u1 5 n 7 Ti C N Fe f 9 5 K O Ti C N Fe MN oU U U ln 3 Fe M Ti C N 5UU JL X Fe MN Ti 0 12 5 at C 0 11 11 at N 0 11 11 at O U kO Ti C N M Fe MN3 U r U O r 3 U NC y UY L MN 7 d X Ti C N O C N O Ti Fe m d r r C N f Ti f TiC TiN r z c Fe 7z A 1 5 n 5 PACS 71 15 Mb 1 Ti C N c 7 V 7 c 5U nz 5U K Ti UU 7 O 7 r F 5 2 A z g c Ti 7V J Umemoto 1 3 1173 K e N 5 at Ti Ti N C TiC k 7 N Wang 2 fi 7E Fe Ti fi k TiC rz Fe E 4 3 5 lf E 3 gL 1 Ti N E TiN TiN Ti N 7L M F 5 J Peng 6 L A Fe N 7 Ti 5 c z Jp Fe N 5 Ti C N fl kp 5 Ti 3 gc JM z z 9 z gc k Ti b Ti C N m k U o Cq O 7 8 U 7 3 Fe L A n dl f f Y 7 Ti C N M Fe f 5 K w c 1 5 n Ti C N Fe 7 1oU U O l f fY Ti C N Fe 7 5 K L U q du C N f Mul NmY C Fe fk 3o N C Fe fko o f I ACU u f ACU C N f k 3u Fe N l NmY l NmYd C Fe f o g C Fe f Ti C N f Fe24 OO a Ti C N C Fe f b Ti C N g C Fe f c Ti C N f Fe fn 7 oU 3dn e Fe23TiC oU g 21659 5541 eV 21660 1513 eV 21660 2387 eV Fe23TiN o U g 21776 6176 eV 21777 9694 eV 21776 7940 eV duoU 7 m 1 d b d Ti C N Mu Fe MN 5 Ti C N 7 Fe MN K Fe 2 2 1 2 2 2 2 2 3 n X 1 Ti fz O 12 5 at 6 25 at 4 17 at C N fz O 11 11 at 5 88 at 4 at u Ti C N 3 Fe M 7 8 O 3O U S e n M k EU A Ti C N M Fe f 5 K 2 2OOO Materials Studio 4 4 CASTEP Cambridge Serial Total Energy Package 10 11 1O T u n ee lf O f m f f p d2 F Cq GGA 1 k f ultrasoft f U 300 eV 1 k Fine GGA PBE 5 3O 5U c BFGS 1A z g 4z SCF 1 10 6eV gT L oU 1 10 5eV atom z f u 0 03 eV nm u 1 10 4nm A u 0 05 GPa 1O 3 O J k Fe 1 z O 5U Fe XL 1 L 1 Fe a b c A Fe O 2 8355 l 12 2 8665 CASTEP GGA 13 2 8506 VASP GGA 14 2 8220 L 2 oU n U k Fe oU E eVn U E eVk Fe2 1 1 1 1730 51471 1730 514710 10 10 Fe24 2 2 3 20766 220012 1730 51834 4 3 Fe16 2 2 2 13844 14398 1730 51804 4 4 Fe8 2 2 1 6922 07354 1730 51845 5 7 127101 2 n Acta Phys Sin Vol 61 No 12 2012 127101 lL 1 w O U 3 1 UUU N 5 U N U gd f N U N f U N 15 17 UO E 1 NFe NTi NC NN Etot NFeEFe NTiETi NCEC NNEN E U Etot 7 oU EFe ETi EC EN O f Fe Ti C N U 3 O f Fe Ti C N U O 855 5088 1596 4518 145 6694 262 7374 eV NFe NTi NC NN OL Fe Ti C N f3 7 f Fe23 d L 3 7 U K e M N U g 4 O 5 O Fe8C Fe16C Fe24C Fe8N Fe16N Fe24N Fe7Ti Fe15Ti Fe23Ti Fe7TiC Fe15TiC Fe23TiC Fe7TiN Fe15TiN Fe23TiN Fe7TiCN Fe15TiCNf O U Or 127101 3 n Acta Phys Sin Vol 61 No 12 2012 127101 Fe 7 k d Ti C N M UY u U M N d O 7 2 7 3 3 Ti C N 3 Fe N O Ti C N f3 Fe e f Mulliken 20 22 J uL 4 lL 4 3 Ti fO Fe Fe0 f Ti f 0 64 e fU ru Fe0 Fe f f Ti C Fe f U Or 3 Ti f C N f M C N f f Ti f f Fe1 f f C N f fd Fe Ti z 7 mu z U Or Ti C N Fe f s fl 0 66 0 39 0 42 p fl 0 72 O 0 75 0 76 d f l 6 62 O 6 68 w Cz L uy MN Fe1 f Cz s du s k 5 p 5 r s f p fO Jp M k Ti C N Fe N MN M F 5 A 5 3 4 UUU U overlap population L f m p n U L f m d d r U K L f m U L f m lf 18 22 3 7 C Fe f U Ti 3 Fe 5 O uy Ti 2 8 at Fe 2 3 3 Ti Fe U 0 01 3 X Ti 3 Fe M O Ti f C Fe f U d 7 O 7 5 UO J C N f Fe Ti f m U d w 23 J X Ti 0 6 25 at C 0 5 88 at N 0 5 88 at O C N f Ti Fe f U w Cz Ti 6 25 12 5 at C 5 88 11 11 at N 5 88 11 11 at UYO C N f Ti Fe1 f U v O 3 Fe7TiC MN C Ti U E u C Fe1 U u C Fe f U Fe1 C k Ti 3 Fe7TiN 7 N f Ti f U u N f Fe f U N Ti d r u N Fe d r N Ti U r d Fe Ti C N C N f k Ti f TiC TiN l k Fe N N c fspdo FeFe00 660 726 628 000 Fe23TiTi2 566 102 6611 310 69 Fe10 630 716 627 960 04 Fe15TiTi2 566 112 6611 330 67 Fe10 630 716 627 960 04 Fe7TiTi2 516 202 6511 360 64 Fe10 600 736 617 950 05 Fe23TiC N C1 503 2004 70 0 70 N 1 69 3 99 0 5 68 0 68 Ti2 506 312 6411 450 55 Ti 2 50 6 31 2 64 11 45 0 55 Fe10 520 756 647 920 08 Fe1 0 53 0 75 6 63 7 92 0 08 Fe15TC N C1 503 2104 70 0 70 N 1 69 4 00 0 5 69 0 69 Ti2 486 342 6411 460 54 Ti 2 48 6 33 2 64 11 46 0 54 Fe10 510 756 647 900 10 Fe1 0 52 0 75 6 63 7 90 0 10 Fe7TiC N C1 503 2204 71 0 71 N 1 68 4 04 0 5 72 0 72 Ti2 396 472 6311 490 51 Ti 2 38 6 47 2 62 11 47 0 53 Fe10 390 756 687 820 18 Fe1 0 42 0 76 6 60 7 79 0 21 Fe0 Ti fO Fe f Fe1 M Ti f k Fe f 1 S N f M 3 5 n Ti C N Mu Fe K 4 Fe15Ti Fe15TiC Fe16TiN Fe23TiCN Fe15TiCN Fe7TiCN 100 f f f l 4 a w 7 Ti M Ti f C Fe f m Fe f Fe f m Ti Fe k r U d 4 b c w C N f C N f 3u Fe Ti f l NmY u C Fe Ti f m f U f mY C N f C Fe Ti f U d 4 d e f w Ti C N Fe Fe m Fe U 5 UO 127101 5 n Acta Phys Sin Vol 61 No 12 2012 127101 4 7 100 a Fe15Ti b Fe15TiC c Fe15TiN d Fe23TiCN e Fe15TiCN f Fe7TiCN 4 1 X Ti 0 12 5 at C 0 11 11 at N 0 11 11 at O 7 U kO 5k MNE 2 Ti C N 3 M Fe Fe 3d Ti 3d C 2p N 2p f3 U p z U Or Fe 7 k d Ti C N M UY u U MN d O 7 3 O Fe f Ti f C Fe f U ru Fe f Fe f U Ti C N M Jp Fe MN M F 5 4 C N Ti Fe m d Ti C N 3 Fe C N f Ti fk p d r C N f Ti f TiC TiN l rz 127101 6 n Acta Phys Sin Vol 61 No 12 2012 127101 1 Umemoto M Liu Z G Masuyama K Tsuchiya K 2001 Scripta Mater 45 391 2 Wang J Wang Y 2007 Mater Lett 61 4393 3 Liu Y P Xue J X Han P D 2010 Mater Sci Forum 654 656 1968 4 Liu Y P Xu J Y Kui X Y Wang J Z Gao Y Xu Z 2005 Trans Nonferrous Met Soc China 15 415 5 Gao Y Wang C L Liu Y P Xu J Y 2011Trans Metal Heat Treatm 32 143 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Chinese B 47Y 2006 Dk7 35 871 17 Zhao Y H Huang Z W Li A H Mu Y Q Yang W M Hou H Han P D Zhang S Y 2011 Acta Phys Sin 60 047103 in Chinese oO u 2011 n 60 047103 18 Chen Y Shang J X Zhang Y 2007 J Phys Condens Matter 19 016215 19 Hu M Q Yang R Xu D S Hao Y L Li D 2003 Phys Rev B 68 054102 20 Shan J X Zhao D L Wang C Y 2001 Acta Metall Sin 37 893 in Chinese y 2001 7 37 893 21 Shang J X Yu T B 2009 Acta Phys Sin 58 1179 in Chinese u 2009 n 58 1179 22 Shang J X Yu X Y 2008 Acta Phys Sin 57 2380 in Chinese w 2008 n 57 2380 23 Fang L H Wang L Gong J H Dai H S Miao D Z 2010 Trans Nonferrous Met Soc China 20 857 127101 7 n Acta Phys Sin Vol 61 No 12 2012 127101 The Alloying of Ti C N in Bulk Fe and Their Effects on Bond Characters Xue JinXiang1 Zhang RiGuang2 Liu YanPing1 Liu Yan Ping Wang BaoJun2 1 College of Mechanical Engineering Taiyuan University of Technology Taiyuan 030024 China 2 Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province Taiyuan University of Technology Taiyuan 030024 China Received 15 September 2011 revised manuscript received 7 November 2011 Abstract The electronic structures and the bond characters of bulk Fe with Ti C N additions are studied using the fi rst principls pseu dopotential plane wave method The total energy and the cohesive energy are calculated and the Mulliken population the overlap population the density of states and the charge density are also analyzed which can give a microscopic reason why the mechanical property is improved after the infi ltration of Ti C N into bulk Fe The calculated results show that with th