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Based on density functional theory and using the first-principle method, the electronic structures of -Fe(C) with Cr, Mo, and Ni are calculated within the generalized gradient approximation (GGA)-PW91. Meanwhile, the effects of alloys on the bonding characters and austenitic stability are studied by the overlap population, mulliken charge population, density of states, charge density difference, and cohesive energy. The results show that there coexist the metallic bond, covalent bond and weak ionic bond in each of -Fe(C)-Cr and -Fe(C)-Mo unit cell, while only metallic bond and covalent bond coexist in -Fe(C)-Ni. The bonding orbit is mainly determined by the interactions between the d orbits of alloy atoms and the orbits of Fe 3d and C 2p. Moreover, the effects of Cr, Mo, Ni solution on austenitic stability are investigated by studying the influence of alloy element on -Fe(C) electronic structure.
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Keywords:
- first-principle /
- -Fe(C) /
- bonding characters /
- phase stability
[1] Dai Q X 2005 Metal Material Science (Beijing: Chemical Industry Press) p7 (in Chinese) [戴起勋 2005 金属材料学 (北京: 化学工业出版社) 第7页]
[2] He L, Lu J D, Xiong Y Z 2000 J. Guizhou Indust. Univ. (Natural Science) 29 45 (in Chinese) [何力, 卢锦德, 熊玉竹 2000 贵州工业大学学报 (自然科学版) 29 45]
[3] Liu Z Y, Dong C F 2009 J.Mater.Sci. 44 4228
[4] Irvine K J 1999 JISI 193 218
[5] Sun Z G 2007 Ph. D. Dissertation (Nanjing: Nanjing University of Science and Technology (in Chinese) [孙振国 2007 博士学位论文 (南京: 南京理工大学)]
[6] Gebhardt T, Music D, Kossmann D, et al. 2011 Acta Mater. 59 3145
[7] Ohnuma T, Soneda N, Iwasawa M 2009 Atca Mater. 57 5947
[8] Lu X P, Zhang C L, Wang X H 2013 J. Taiyuan Univ. Sci. Technol. 44 683 [户秀萍, 张彩丽, 王小宏 2013 太原理工大学学报 44 683]
[9] Xie X D 1998 Band Theory of Solid (Shanghai: Fudan University Press) p157 (in Chinese) [谢希德 1998 固体能带理论(上海: 复旦大学出版社)第157页]
[10] 10 Gao Z Y, Tan C L, Li M 2009 Rare Metal Mater. Engineer. 38 1426 (in Chinese) [高智勇, 谭昌龙, 李明 2009 稀有金属材料与工程 38 1426]
[11] Kresse G, Joubert D 1999 Phys. Rev. B 3 1758
[12] Dreizler R G, Gross E K U 1990 Density Functional Theory(Berlin: Springer-Ver tag) p136
[13] Deng Z H, Yan J F, Zhang F C, Wang X W, Xu J P, Zhang Z Y 2007 Acta Photon. Sin. 36 110
[14] Huang Z W, Zhao H Y, Hou H 2011 Rare Metal Mater. Engineer. 40 2136 (in Chinese) [黄志伟, 赵宇宏, 候华 2011 稀有金属材料与工程 40 2136]
[15] Du X M, Li W H, Wu E D WOS:0003214745000252013 Rare Metal Mater. Engineer. 42 1215 (in Chinese) [杜晓明, 李武会, 吴二冬 2013 稀有金属材料与工程 42 1215]
[16] Wang X R2009 Ph. D. Dissertation (Harbin: Harbin Industrial University) (in Chinese) [汪向荣 2009 博士学位论文 (哈尔滨: 哈尔滨工业大学)]
[17] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 7 3865
[18] Weizsacker C F 1993 Z. Phys. 96 431
[19] Li M Q, Yao X Y 2013 Rare Metal Materials and Engineering 42 925 (in Chinese) [李淼泉, 姚晓燕 2013 稀有金属材料与工程 42 925]
[20] Monkorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[21] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[22] Vanderbilt D 1990 Phys. Rev. B 41 7892
[23] Feng J, Xiao B, Chen J C, Zhou T C 2009 Solid State Sci. 11 259
[24] Shi D K 2003 Fundamentals of Materials Science (2nd Ed.) (Beijing: Mechanical Industry Press) p334 (in Chinese) [石德珂 2003 材料科学基础 (北京: 机械工业出版社)第334页]
[25] Carbo-Dorca R 2004 J. Math. Chem. 36 231
[26] Wu Z J, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 75 054115
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[1] Dai Q X 2005 Metal Material Science (Beijing: Chemical Industry Press) p7 (in Chinese) [戴起勋 2005 金属材料学 (北京: 化学工业出版社) 第7页]
[2] He L, Lu J D, Xiong Y Z 2000 J. Guizhou Indust. Univ. (Natural Science) 29 45 (in Chinese) [何力, 卢锦德, 熊玉竹 2000 贵州工业大学学报 (自然科学版) 29 45]
[3] Liu Z Y, Dong C F 2009 J.Mater.Sci. 44 4228
[4] Irvine K J 1999 JISI 193 218
[5] Sun Z G 2007 Ph. D. Dissertation (Nanjing: Nanjing University of Science and Technology (in Chinese) [孙振国 2007 博士学位论文 (南京: 南京理工大学)]
[6] Gebhardt T, Music D, Kossmann D, et al. 2011 Acta Mater. 59 3145
[7] Ohnuma T, Soneda N, Iwasawa M 2009 Atca Mater. 57 5947
[8] Lu X P, Zhang C L, Wang X H 2013 J. Taiyuan Univ. Sci. Technol. 44 683 [户秀萍, 张彩丽, 王小宏 2013 太原理工大学学报 44 683]
[9] Xie X D 1998 Band Theory of Solid (Shanghai: Fudan University Press) p157 (in Chinese) [谢希德 1998 固体能带理论(上海: 复旦大学出版社)第157页]
[10] 10 Gao Z Y, Tan C L, Li M 2009 Rare Metal Mater. Engineer. 38 1426 (in Chinese) [高智勇, 谭昌龙, 李明 2009 稀有金属材料与工程 38 1426]
[11] Kresse G, Joubert D 1999 Phys. Rev. B 3 1758
[12] Dreizler R G, Gross E K U 1990 Density Functional Theory(Berlin: Springer-Ver tag) p136
[13] Deng Z H, Yan J F, Zhang F C, Wang X W, Xu J P, Zhang Z Y 2007 Acta Photon. Sin. 36 110
[14] Huang Z W, Zhao H Y, Hou H 2011 Rare Metal Mater. Engineer. 40 2136 (in Chinese) [黄志伟, 赵宇宏, 候华 2011 稀有金属材料与工程 40 2136]
[15] Du X M, Li W H, Wu E D WOS:0003214745000252013 Rare Metal Mater. Engineer. 42 1215 (in Chinese) [杜晓明, 李武会, 吴二冬 2013 稀有金属材料与工程 42 1215]
[16] Wang X R2009 Ph. D. Dissertation (Harbin: Harbin Industrial University) (in Chinese) [汪向荣 2009 博士学位论文 (哈尔滨: 哈尔滨工业大学)]
[17] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 7 3865
[18] Weizsacker C F 1993 Z. Phys. 96 431
[19] Li M Q, Yao X Y 2013 Rare Metal Materials and Engineering 42 925 (in Chinese) [李淼泉, 姚晓燕 2013 稀有金属材料与工程 42 925]
[20] Monkorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[21] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[22] Vanderbilt D 1990 Phys. Rev. B 41 7892
[23] Feng J, Xiao B, Chen J C, Zhou T C 2009 Solid State Sci. 11 259
[24] Shi D K 2003 Fundamentals of Materials Science (2nd Ed.) (Beijing: Mechanical Industry Press) p334 (in Chinese) [石德珂 2003 材料科学基础 (北京: 机械工业出版社)第334页]
[25] Carbo-Dorca R 2004 J. Math. Chem. 36 231
[26] Wu Z J, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 75 054115
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