First principles study of interactions of oxygen-carbon-vacancy in bcc Fe

doi:10.1088/1674-1056/ab3a8f

中国物理B ›› 2019, Vol. 28 ›› Issue (10): 106102-106102.doi: 10.1088/1674-1056/ab3a8f

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

First principles study of interactions of oxygen-carbon-vacancy in bcc Fe

Yuan You(由园), Mu-Fu Yan(闫牧夫), Ji-Hong Yan(闫纪红), Gang Sun(孙刚), Chao Wang(王超)

1 School of Materials Science and Engineering, Qiqihar University, Qiqihar 161006, China;
2 National Key Laboratory for Precision Hot Processing of Metals, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;
3 School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001, China

收稿日期:2019-06-20 修回日期:2019-08-01 出版日期:2019-10-05 发布日期:2019-10-05
通讯作者: Yuan You E-mail:greatyouyuan@163.com
基金资助:
Project supported by the Fundamental Research Funds in Heilongjiang Provincial Universities, China (Grant No. 135209204).

First principles study of interactions of oxygen-carbon-vacancy in bcc Fe

Yuan You(由园)¹, Mu-Fu Yan(闫牧夫)², Ji-Hong Yan(闫纪红)³, Gang Sun(孙刚)¹, Chao Wang(王超)¹

1 School of Materials Science and Engineering, Qiqihar University, Qiqihar 161006, China;
2 National Key Laboratory for Precision Hot Processing of Metals, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;
3 School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001, China

Received:2019-06-20 Revised:2019-08-01 Online:2019-10-05 Published:2019-10-05
Contact: Yuan You E-mail:greatyouyuan@163.com
Supported by:
Project supported by the Fundamental Research Funds in Heilongjiang Provincial Universities, China (Grant No. 135209204).

摘要/Abstract

摘要： Behaviors of C or O in bcc Fe and interactions of C-O and oxygen-carbon-vacancy (O-C-□) are investigated by first principles calculations. Octahedral interstitial site is the most stable position for an O atom in bcc Fe. The migration energy of an O atom in bcc Fe is 0.46 eV. The strength of O-Fe (1nn) bond (0.32) is slightly greater than that of Fe-Fe metallic bond (0.26). Repulsive interactions of C-C, O-O, and C-O exist in bcc Fe. When the concentration of FIA (FIA refers to C or O) is relatively high, a vacancy can attract four FIAs and form stable FIAs-□ complex.

关键词: interaction, first principles, oxygen, vacancy

Abstract: Behaviors of C or O in bcc Fe and interactions of C-O and oxygen-carbon-vacancy (O-C-□) are investigated by first principles calculations. Octahedral interstitial site is the most stable position for an O atom in bcc Fe. The migration energy of an O atom in bcc Fe is 0.46 eV. The strength of O-Fe (1nn) bond (0.32) is slightly greater than that of Fe-Fe metallic bond (0.26). Repulsive interactions of C-C, O-O, and C-O exist in bcc Fe. When the concentration of FIA (FIA refers to C or O) is relatively high, a vacancy can attract four FIAs and form stable FIAs-□ complex.

Key words: interaction, first principles, oxygen, vacancy

中图分类号: (Interaction between different crystal defects; gettering effect)

61.72.Yx

31.15.A- (Ab initio calculations) 61.72.jj (Interstitials) 61.72.jd (Vacancies)

由园, 闫牧夫, 闫纪红, 孙刚, 王超. First principles study of interactions of oxygen-carbon-vacancy in bcc Fe[J]. 中国物理B, 2019, 28(10): 106102-106102.

Yuan You(由园), Mu-Fu Yan(闫牧夫), Ji-Hong Yan(闫纪红), Gang Sun(孙刚), Chao Wang(王超). First principles study of interactions of oxygen-carbon-vacancy in bcc Fe[J]. Chin. Phys. B, 2019, 28(10): 106102-106102.

参考文献 86

[41]	Yu X, Huo C F, Li Y W, Wang J and Jiao H 2012 Surf. Sci. 606 872 doi: 10.1016/j.susc.2012.02.003
[1]	Scheuer C J, Cardoso R P, Mafra M and Brunatto S F 2013 Surf. Coat. Technol. 214 30 doi: 10.1016/j.surfcoat.2012.10.060
[42]	Rollmann G, Rohrbach A, Entel P and Hafner J 2004 Phys. Rev. B 69 165107 doi: 10.1103/PhysRevB.69.165107
[2]	Scheuer C J, Cardoso R P, Pereira R, Mafra M and Brunatto S F 2012 Mater. Sci. Eng. A 539 369 doi: 10.1016/j.msea.2012.01.085
[43]	Li Y, Gao Y, Xiao B, Min T, Yang Y, Ma S and Yi D 2011 J. Alloys Compd. 509 5242 doi: 10.1016/j.jallcom.2011.02.009
[3]	Scheuer C J, Cardoso R P, Zanetti F I, Amaral T and Brunatto S F 2012 Surf. Coat. Technol. 206 5085 doi: 10.1016/j.surfcoat.2012.06.022
[44]	Jiang C 2008 Appl. Phys. Lett. 92 041909 doi: 10.1063/1.2838345
[4]	Ceschini L, Chiavari C, Lanzoni E and Martini C 2012 Mater. Des. 38 154 doi: 10.1016/j.matdes.2012.02.019
[45]	Xiao B, Xing J D, Feng J, Li Y F, Zhou C T, Su W, Xie X J and Chen Y H 2008 Physica B 403 2273 doi: 10.1016/j.physb.2007.12.012
[5]	Sun Y and Haruman E 2011 Corros. Sci. 53 4131 doi: 10.1016/j.corsci.2011.08.021
[46]	Yan M F and Chen H T 2014 Comput. Mater. Sci. 88 81 doi: 10.1016/j.commatsci.2014.02.035
[6]	Ernst F, Li D, Kahn H, Michal G M and Heuer A H 2011 Acta Mater. 59 2268 doi: 10.1016/j.actamat.2010.11.058
[47]	Ming Z and Wang K H 2015 Mod. Phys. Lett. B 29 1550009
[7]	Zhang P, Zhang F C, Yan Z G, Wang T S and Qian L H 2011 Wear 271 697 doi: 10.1016/j.wear.2010.12.025
[48]	Rie K T 1999 Surf. Coat. Technol. 112 56 doi: 10.1016/S0257-8972(98)00747-6
[8]	Li W, Li X and Dong H 2011 Acta Mater. 59 5765 doi: 10.1016/j.actamat.2011.05.053
[49]	Kamminga J D, Klaver T P C, Nakata K, Thijsse B J and Janssen G C A M 2003 J. Comput. Aided Mater. 10 1
[9]	Shafiq M H, Shahzad K, Qayyum A, Ahmad S, Rawat R S and Zakaullah M 2010 Chin. Phys. B 19 012801 doi: 10.1088/1674-1056/19/1/012801
[50]	Jiang D E and Carter E A 2003 Phys. Rev. B 67 214103 doi: 10.1103/PhysRevB.67.214103
[10]	Wu D, Kahn H, Dalton J C, Michal G M, Ernst F and Heuer A H 2014 Acta Mater. 79 339 doi: 10.1016/j.actamat.2014.07.007
[51]	Jiang D E and Carter E A 2005 Phys. Rev. B 71 045402
[11]	Li Y, Wang Z and Wang L 2014 Appl. Surf. Sci. 298 243 doi: 10.1016/j.apsusc.2014.01.177
[52]	Domain C, Becquart C S and Foct J 2004 Phys. Rev. B 69 144112 doi: 10.1103/PhysRevB.69.144112
[12]	Tong W P, Tao N R, Wang Z B, Lu J and Lu K 2003 Science 299 686 doi: 10.1126/science.1080216
[53]	Först C J, Slycke J, Van Vliet K J and Yip S 2006 Phys. Rev. Lett. 96 175501 doi: 10.1103/PhysRevLett.96.175501
[13]	Zagonel L F, Bettini J, Basso R L O, Paredez P, Pinto H, Lepienski C M and Alvarez F 2012 Surf. Coat. Technol. 207 72 doi: 10.1016/j.surfcoat.2012.05.081
[54]	Fu C L, Krčmar M, Painter G S and Chen X Q 2007 Phys. Rev. Lett. 99 225502 doi: 10.1103/PhysRevLett.99.225502
[14]	Wang S, Cai W, Li J, Wei W and Hu J 2013 Mater. Lett. 105 47 doi: 10.1016/j.matlet.2013.04.031
[55]	Fors D H R and Wahnström G 2008 Phys. Rev. B 77 132102 doi: 10.1103/PhysRevB.77.132102
[15]	Alphonsa J, Raja V S and Mukherjee S 2015 Corros. Sci. 100 121 doi: 10.1016/j.corsci.2015.07.014
[56]	Ye H G, Chen G D, Zhu Y Z and Lü H M 2007 Chin. Phys. B 16 3803 doi: 10.1088/1009-1963/16/12/041
[16]	Soleimani S M Y, Mashreghi A R, Ghasemi S S and Moshrefifar M 2012 Mater. Des. 35 87 doi: 10.1016/j.matdes.2011.09.067
[57]	Sandberg N, Henriksson K O E and Wallenius J 2008 Phys. Rev. B 78 094110 doi: 10.1103/PhysRevB.78.094110
[17]	Basso R L O, Pastore H O, Schmidt V, Baumvol I J R, Abarca S A C, de Souza F S, Spinelli A, Figueroa C A and Giacomelli C 2010 Corros. Sci. 52 3133 doi: 10.1016/j.corsci.2010.05.036
[58]	Jiang Y, Smith J R and Odette G R 2009 Phys. Rev. B 79 064103 doi: 10.1103/PhysRevB.79.064103
[18]	Ahmad R, Shafiq M, Saleem S, Shah M S, Hussain T, Khan I A, Abbas K and Abbas M S 2014 Chin. Phys. B 23 105203 doi: 10.1088/1674-1056/23/10/105203
[59]	Ohnuma T, Soneda N and Iwasawa M 2009 Acta Mater. 57 5947 doi: 10.1016/j.actamat.2009.08.020
[19]	Li J, Yang X, Wang S, Wei K and Hu J 2014 Mater. Lett. 116 199 doi: 10.1016/j.matlet.2013.11.033
[60]	Simonovic D, Ande C K, Duff A I, Syahputra F and Sluiter M H F 2010 Phys. Rev. B 81 054116 doi: 10.1103/PhysRevB.81.054116
[20]	Liu H, Li J C, Sun F and Hu J 2014 Vacuum 109 170 doi: 10.1016/j.vacuum.2014.07.017
[61]	Chen R C, Yi L, Dai Y YYa, Zhu Z Q, Peng S M, Long X G, Gao F and Zu X T 2012 Chin. Phys. B 21 056601 doi: 10.1088/1674-1056/21/5/056601
[21]	Boniatti R, Bandeira A L, Crespi Ǎ E, Aguzzoli C, Baumvol I J R and Figueroa C A 2013 Appl. Surf. Sci. 280 156 doi: 10.1016/j.apsusc.2013.04.116
[62]	Wu Q, Li S S, Ma Y and Gong S K 2012 Chin. Phys. B 21 109102 doi: 10.1088/1674-1056/21/10/109102
[22]	Zhang J W, Lu L T, Cui G D, Shen X L, Yi H F and Zhang W H 2011 Surf. Eng. 27 498 doi: 10.1179/026708410X12786785573193
[63]	Claisse A and Olsson P 2013 Nucl. Instrum. Methods Phys. Res. B 303 18 doi: 10.1016/j.nimb.2013.01.016
[23]	Zhang J, Lu L, Cui G, Shen X, Yi H and Zhang W 2010 Mater. Des. 31 2654 doi: 10.1016/j.matdes.2009.11.068
[64]	Bialon A F, Hammerschmidt T and Drautz R 2013 Phys. Rev. B 87 104109 doi: 10.1103/PhysRevB.87.104109
[24]	Jeon E K, Park I M and Lee I 2007 Mater. Sci. Eng. A 449-451 868 doi: 10.1016/j.msea.2006.02.413
[65]	Shang S L, Fang H Z, Wang J, Guo C P, Wang Y, Jablonski P D, Du Y and Liu Z K 2014 Corros. Sci. 83 94 doi: 10.1016/j.corsci.2014.02.009
[25]	Zhao C, Sun D and Hou J 2007 Surf. Coat. Technol. 201 4984 doi: 10.1016/j.surfcoat.2006.07.084
[66]	Barouh C, Schuler T, Fu C C and Jourdan T 2015 Phys. Rev. B 92 104102 doi: 10.1103/PhysRevB.92.104102
[26]	Hoppe S 1998 Surf. Coat. Technol. 98 1199 doi: 10.1016/S0257-8972(97)00548-3
[67]	Wang J, Janisch R, Madsen G K H and Drautz R 2016 Acta Mater. 115 259 doi: 10.1016/j.actamat.2016.04.058
[27]	Barouh C, Schuler T, Fu C C and Nastar M 2014 Phys. Rev. B 90 054112 doi: 10.1103/PhysRevB.90.054112
[68]	Souissi M, Chen Y, Sluiter M H F and Numakura H 2016 Comput. Mater. Sci. 124 249 doi: 10.1016/j.commatsci.2016.07.037
[28]	Hui L, Chen Z Q, Xie Z and Li C 2018 J. Supercond. Nov. Magn. 31 353 doi: 10.1007/s10948-017-4213-3
[69]	Gorbatov O I, Delandar A H, Gornostyrev Y N, Ruban A V and Korzhavyi P A 2016 J. Nucl. Mater. 475 140 doi: 10.1016/j.jnucmat.2016.04.013
[29]	Razumovskiy V I and Ghosh G 2015 Comput. Mater. Sci. 110 169 doi: 10.1016/j.commatsci.2015.08.006
[70]	Xianglong L, Ping W, Ruijie Y, Dan Y, Sen C, Shiping Z and Ning C 2016 Chin. Phys. B 25 036601 doi: 10.1088/1674-1056/25/3/036601
[30]	Garvik N, Carrez P and Cordier P 2013 Mater. Sci. Eng. A 572 25 doi: 10.1016/j.msea.2013.02.028
[71]	Wang F, Wei W S, Li R S, He B and Li S F 2016 Chin. Phys. B 25 066804 doi: 10.1088/1674-1056/25/6/066804
[31]	Faraoun H I, Zhang Y D, Esling C and Aourag H 2006 J. Appl. Phys. 99 093508 doi: 10.1063/1.2194118
[72]	Versteylen C D, van Dijk N H and Sluiter M H F 2017 Phys. Rev. B 96 094105 doi: 10.1103/PhysRevB.96.094105
[32]	Xiao B, Xing J D, Feng J, Zhou C T, Li Y F, Su W, Xie X J and Cheng Y H 2009 J. Phys. D: Appl. Phys. 42 115415 doi: 10.1088/0022-3727/42/11/115415
[73]	Ross A J, Fang H Z, Shang S L, Lindwall G and Liu Z K 2017 Comput. Mater. Sci. 140 47 doi: 10.1016/j.commatsci.2017.08.014
[33]	Hui L, Xie Z, Li C and Chen Z Q 2018 J. Magn. Magn. Mater. 451 761 doi: 10.1016/j.jmmm.2017.12.011
[74]	Lüthi B, Ventelon L, Rodney D and Willaime F 2018 Comput. Mater. Sci. 148 21 doi: 10.1016/j.commatsci.2018.02.016
[34]	Chen J S, Yu C and Lu H 2015 J. Alloys Compd. 625 224 doi: 10.1016/j.jallcom.2014.11.130
[75]	Zhang X, Li Y, He Q, Li R, Deng L, Wang L, Liu X, Tang J, Deng H and Hu W 2018 Curr. Appl. Phys. 18 183 doi: 10.1016/j.cap.2017.12.003
[35]	Takahashi T, Burghaus J, Music D, Dronskowski R and Schneider J M 2012 Acta Mater. 60 2054 doi: 10.1016/j.actamat.2011.12.051
[76]	Devi E A, Chinnappan R and Sundar C S 2018 Phys. Rev. B 98 144104 doi: 10.1103/PhysRevB.98.144104
[36]	Chen H T, Yan M F and You Y 2014 J. Magn. Magn. Mater. 354 200 doi: 10.1016/j.jmmm.2013.11.002
[77]	Ouyang W H, Wei W S and Zhang Z J 2018 Chin. Phys. B 27 097303 doi: 10.1088/1674-1056/27/9/097303
[37]	Zhang C S, Yan M F, You Y, Chen H T, Zhang F Y, Bai B, Chen L, Long Z and Li R W 2014 J. Alloys Compd. 615 854 doi: 10.1016/j.jallcom.2014.07.069
[78]	You Y, Yan J, Yan M, Zhang C, Chen H, Wang Y, Zhang Y and Wang C 2016 J. Alloys Compd. 688 261 doi: 10.1016/j.jallcom.2016.07.015
[38]	Kandaskalov D and Maugis P 2017 Comput. Mater. Sci. 128 278 doi: 10.1016/j.commatsci.2016.11.022
[79]	You Y and Yan M F 2013 Comput. Mater. Sci. 73 120 doi: 10.1016/j.commatsci.2013.02.028
[39]	Shi Y, Du Y and Chen G 2013 Scr. Mater. 68 976 doi: 10.1016/j.scriptamat.2013.02.056
[80]	You Y and Yan M F 2013 Physica B 417 57 doi: 10.1016/j.physb.2013.02.033
[40]	Shi Y J, Du Y L and Chen G 2012 Physica B 407 3423 doi: 10.1016/j.physb.2012.04.051
[81]	You Y, Yan M F and Chen H T 2013 Comput. Mater. Sci. 67 222 doi: 10.1016/j.commatsci.2012.08.045
[41]	Yu X, Huo C F, Li Y W, Wang J and Jiao H 2012 Surf. Sci. 606 872 doi: 10.1016/j.susc.2012.02.003
[82]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567
[42]	Rollmann G, Rohrbach A, Entel P and Hafner J 2004 Phys. Rev. B 69 165107 doi: 10.1103/PhysRevB.69.165107
[83]	Vanderbilt D 1990 Phys. Rev. B 41 7892 doi: 10.1103/PhysRevB.41.7892
[43]	Li Y, Gao Y, Xiao B, Min T, Yang Y, Ma S and Yi D 2011 J. Alloys Compd. 509 5242 doi: 10.1016/j.jallcom.2011.02.009
[84]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 doi: 10.1103/PhysRevLett.77.3865
[44]	Jiang C 2008 Appl. Phys. Lett. 92 041909 doi: 10.1063/1.2838345
[85]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188 doi: 10.1103/PhysRevB.13.5188
[45]	Xiao B, Xing J D, Feng J, Li Y F, Zhou C T, Su W, Xie X J and Chen Y H 2008 Physica B 403 2273 doi: 10.1016/j.physb.2007.12.012
[86]	Fischer T H and Almlof J 1992 J. Phys. Chem. 96 9768 doi: 10.1021/j100203a036
[46]	Yan M F and Chen H T 2014 Comput. Mater. Sci. 88 81 doi: 10.1016/j.commatsci.2014.02.035
[47]	Ming Z and Wang K H 2015 Mod. Phys. Lett. B 29 1550009
[48]	Rie K T 1999 Surf. Coat. Technol. 112 56 doi: 10.1016/S0257-8972(98)00747-6
[49]	Kamminga J D, Klaver T P C, Nakata K, Thijsse B J and Janssen G C A M 2003 J. Comput. Aided Mater. 10 1
[50]	Jiang D E and Carter E A 2003 Phys. Rev. B 67 214103 doi: 10.1103/PhysRevB.67.214103
[51]	Jiang D E and Carter E A 2005 Phys. Rev. B 71 045402
[52]	Domain C, Becquart C S and Foct J 2004 Phys. Rev. B 69 144112 doi: 10.1103/PhysRevB.69.144112
[53]	Först C J, Slycke J, Van Vliet K J and Yip S 2006 Phys. Rev. Lett. 96 175501 doi: 10.1103/PhysRevLett.96.175501
[54]	Fu C L, Krčmar M, Painter G S and Chen X Q 2007 Phys. Rev. Lett. 99 225502 doi: 10.1103/PhysRevLett.99.225502
[55]	Fors D H R and Wahnström G 2008 Phys. Rev. B 77 132102 doi: 10.1103/PhysRevB.77.132102
[56]	Ye H G, Chen G D, Zhu Y Z and Lü H M 2007 Chin. Phys. B 16 3803 doi: 10.1088/1009-1963/16/12/041
[57]	Sandberg N, Henriksson K O E and Wallenius J 2008 Phys. Rev. B 78 094110 doi: 10.1103/PhysRevB.78.094110
[58]	Jiang Y, Smith J R and Odette G R 2009 Phys. Rev. B 79 064103 doi: 10.1103/PhysRevB.79.064103
[59]	Ohnuma T, Soneda N and Iwasawa M 2009 Acta Mater. 57 5947 doi: 10.1016/j.actamat.2009.08.020
[60]	Simonovic D, Ande C K, Duff A I, Syahputra F and Sluiter M H F 2010 Phys. Rev. B 81 054116 doi: 10.1103/PhysRevB.81.054116
[61]	Chen R C, Yi L, Dai Y YYa, Zhu Z Q, Peng S M, Long X G, Gao F and Zu X T 2012 Chin. Phys. B 21 056601 doi: 10.1088/1674-1056/21/5/056601
[62]	Wu Q, Li S S, Ma Y and Gong S K 2012 Chin. Phys. B 21 109102 doi: 10.1088/1674-1056/21/10/109102
[63]	Claisse A and Olsson P 2013 Nucl. Instrum. Methods Phys. Res. B 303 18 doi: 10.1016/j.nimb.2013.01.016
[64]	Bialon A F, Hammerschmidt T and Drautz R 2013 Phys. Rev. B 87 104109 doi: 10.1103/PhysRevB.87.104109
[65]	Shang S L, Fang H Z, Wang J, Guo C P, Wang Y, Jablonski P D, Du Y and Liu Z K 2014 Corros. Sci. 83 94 doi: 10.1016/j.corsci.2014.02.009
[66]	Barouh C, Schuler T, Fu C C and Jourdan T 2015 Phys. Rev. B 92 104102 doi: 10.1103/PhysRevB.92.104102
[67]	Wang J, Janisch R, Madsen G K H and Drautz R 2016 Acta Mater. 115 259 doi: 10.1016/j.actamat.2016.04.058
[68]	Souissi M, Chen Y, Sluiter M H F and Numakura H 2016 Comput. Mater. Sci. 124 249 doi: 10.1016/j.commatsci.2016.07.037
[69]	Gorbatov O I, Delandar A H, Gornostyrev Y N, Ruban A V and Korzhavyi P A 2016 J. Nucl. Mater. 475 140 doi: 10.1016/j.jnucmat.2016.04.013
[70]	Xianglong L, Ping W, Ruijie Y, Dan Y, Sen C, Shiping Z and Ning C 2016 Chin. Phys. B 25 036601 doi: 10.1088/1674-1056/25/3/036601
[71]	Wang F, Wei W S, Li R S, He B and Li S F 2016 Chin. Phys. B 25 066804 doi: 10.1088/1674-1056/25/6/066804
[72]	Versteylen C D, van Dijk N H and Sluiter M H F 2017 Phys. Rev. B 96 094105 doi: 10.1103/PhysRevB.96.094105
[73]	Ross A J, Fang H Z, Shang S L, Lindwall G and Liu Z K 2017 Comput. Mater. Sci. 140 47 doi: 10.1016/j.commatsci.2017.08.014
[74]	Lüthi B, Ventelon L, Rodney D and Willaime F 2018 Comput. Mater. Sci. 148 21 doi: 10.1016/j.commatsci.2018.02.016
[75]	Zhang X, Li Y, He Q, Li R, Deng L, Wang L, Liu X, Tang J, Deng H and Hu W 2018 Curr. Appl. Phys. 18 183 doi: 10.1016/j.cap.2017.12.003
[76]	Devi E A, Chinnappan R and Sundar C S 2018 Phys. Rev. B 98 144104 doi: 10.1103/PhysRevB.98.144104
[77]	Ouyang W H, Wei W S and Zhang Z J 2018 Chin. Phys. B 27 097303 doi: 10.1088/1674-1056/27/9/097303
[78]	You Y, Yan J, Yan M, Zhang C, Chen H, Wang Y, Zhang Y and Wang C 2016 J. Alloys Compd. 688 261 doi: 10.1016/j.jallcom.2016.07.015
[79]	You Y and Yan M F 2013 Comput. Mater. Sci. 73 120 doi: 10.1016/j.commatsci.2013.02.028
[80]	You Y and Yan M F 2013 Physica B 417 57 doi: 10.1016/j.physb.2013.02.033
[81]	You Y, Yan M F and Chen H T 2013 Comput. Mater. Sci. 67 222 doi: 10.1016/j.commatsci.2012.08.045
[82]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567
[83]	Vanderbilt D 1990 Phys. Rev. B 41 7892 doi: 10.1103/PhysRevB.41.7892
[84]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 doi: 10.1103/PhysRevLett.77.3865
[85]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188 doi: 10.1103/PhysRevB.13.5188
[86]	Fischer T H and Almlof J 1992 J. Phys. Chem. 96 9768 doi: 10.1021/j100203a036

First principles study of interactions of oxygen-carbon-vacancy in bcc Fe

First principles study of interactions of oxygen-carbon-vacancy in bcc Fe

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 86

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Jia-Jun Mo(莫家俊), Pu-Yue Xia(夏溥越), Ji-Yu Shen(沈纪宇), Hai-Wen Chen(陈海文), Ze-Yi Lu(陆泽一), Shi-Yu Xu(徐诗语), Qing-Hang Zhang(张庆航), Yan-Fang Xia(夏艳芳), Min Liu(刘敏). Abnormal magnetic behavior of prussian blue analogs modified with multi-walled carbon nanotubes[J]. 中国物理B, 2023, 32(4): 47503-047503.
[2]	Z W Liang(梁正伟), P Wu(吴平), L C Wang(王利晨), B G Shen(沈保根), and Zhi-Hong Wang(王志宏). Conductive path and local oxygen-vacancy dynamics: Case study of crosshatched oxides[J]. 中国物理B, 2023, 32(4): 47303-047303.
[3]	Soheil Oveissi, Aazam Ghassemi, Mehdi Salehi, S.Ali Eftekhari, and Saeed Ziaei-Rad. Analytical determination of non-local parameter value to investigate the axial buckling of nanoshells affected by the passing nanofluids and their velocities considering various modified cylindrical shell theories[J]. 中国物理B, 2023, 32(4): 46201-046201.
[4]	Shijie Zhang(张世杰), Weimin Zhou(周维民), Yan Yin(银燕), Debin Zou(邹德滨), Na Zhao(赵娜), Duan Xie(谢端), and Hongbin Zhuo(卓红斌). Intense low-noise terahertz generation by relativistic laser irradiating near-critical-density plasma[J]. 中国物理B, 2023, 32(3): 35201-035201.
[5]	Li-Xin Gao(高礼鑫), Xiao-Ke Zhang(张晓珂), An-Lei Zhang(张安蕾), Qi-Ling Xiao(肖祁陵), Fei Chen(陈飞), and Jun-Yi Ge(葛军饴). Flux pinning evolution in multilayer Pb/Ge/Pb/Ge/Pb superconducting systems[J]. 中国物理B, 2023, 32(3): 37402-037402.
[6]	Li-Cai Hao(郝礼才), Zi-Ang Chen(陈子昂), Dong-Yang Liu(刘东阳), Wei-Kang Zhao(赵伟康),Ming Zhang(张鸣), Kun Tang(汤琨), Shun-Ming Zhu(朱顺明), Jian-Dong Ye(叶建东),Rong Zhang(张荣), You-Dou Zheng(郑有炓), and Shu-Lin Gu(顾书林). Suppression and compensation effect of oxygen on the behavior of heavily boron-doped diamond films[J]. 中国物理B, 2023, 32(3): 38101-038101.
[7]	Shubin Wang(王树斌), Xin Zhang(张鑫), Guoli Ma(马国利), and Daiyin Zhu(朱岱寅). All-optical switches based on three-soliton inelastic interaction and its application in optical communication systems[J]. 中国物理B, 2023, 32(3): 30506-030506.
[8]	Yiyuan Zhang(张艺源), Ziqi Liu(刘子琪), Jiaxin Qi(齐家馨), and Hongli An(安红利). Soliton molecules, T-breather molecules and some interaction solutions in the (2+1)-dimensional generalized KDKK equation[J]. 中国物理B, 2023, 32(3): 30505-030505.
[9]	Wen-Kui Ding(丁文魁) and Xiao-Guang Wang(王晓光). Formalism of rotating-wave approximation in high-spin system with quadrupole interaction[J]. 中国物理B, 2023, 32(3): 30301-030301.
[10]	Wen-Bo Chen(陈文博) and Zhi-Gang Bu(步志刚). Correction of intense laser-plasma interactions by QED vacuum polarization in collision of laser beams[J]. 中国物理B, 2023, 32(2): 25204-025204.
[11]	Xuefeng Zhang(张雪峰), Tao Xu(许韬), Min Li(李敏), and Yue Meng(孟悦). Quantitative analysis of soliton interactions based on the exact solutions of the nonlinear Schrödinger equation[J]. 中国物理B, 2023, 32(1): 10505-010505.
[12]	Meng Peng(彭猛), Jun-Bo Yang(杨俊波), Hao Chen(陈浩), Bo-Yuan Li(李博源), Xu-Lei Ge(葛绪雷), Xiao-Hu Yang(杨晓虎), Guo-Bo Zhang(张国博), and Yan-Yun Ma(马燕云). Radiation effects of electrons on multilayer FePS₃ studied with laser plasma accelerator[J]. 中国物理B, 2022, 31(8): 86102-086102.
[13]	Zhiqiang Ye(叶志强), Yawei Lei(雷亚威), Jingdan Zhang(张静丹), Yange Zhang(张艳革), Xiangyan Li(李祥艳), Yichun Xu(许依春), Xuebang Wu(吴学邦), C. S. Liu(刘长松), Ting Hao(郝汀), and Zhiguang Wang(王志光). Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study[J]. 中国物理B, 2022, 31(8): 86802-086802.
[14]	Yilin Li(李屹林), Hui Zhu(朱慧), Rui Li(李锐), Jie Liu(柳杰), Jinjuan Xiang(项金娟), Na Xie(解娜), Zeng Huang(黄增), Zhixuan Fang(方志轩), Xing Liu(刘行), and Lixing Zhou(周丽星). Wake-up effect in Hf_0.4Zr_0.6O₂ ferroelectric thin-film capacitors under a cycling electric field[J]. 中国物理B, 2022, 31(8): 88502-088502.
[15]	Ou-Zheng Xiao(肖欧正), Shigeki Fukuda, Zu-Sheng Zhou(周祖圣), Un-Nisa Zaib, Sheng-Chang Wang(王盛昌), Zhi-Jun Lu(陆志军), Guo-Xi Pei(裴国玺), Munawar Iqbal, and Dong Dong(董东). Design and high-power test of 800-kW UHF klystron for CEPC[J]. 中国物理B, 2022, 31(8): 88401-088401.