简要介绍了第一性原理计算的发展历史,综述了近年来第一性原理计算在钢铁材料中的研究现状,主要总结了钢铁基体、晶体缺陷、钢铁中第二相3个方面相关性质的第一性原理计算的进展,并提出了在钢铁材料领域第一性原理研究存在的问题和建议.
参考文献
| [1] | Hcisenbcrg W K .(U)ber quantentheoretische umdeutung kinematischer and mechanischer beziehungen[J].Zeitschrift für Physik,1925,33:879. |
| [2] | Schrodinger E .Quantisierung als eigenwertproblem[J].Annals of Physics,1926,79:361. |
| [3] | Vallarta M S;Rosen N .The relativistic thomas-fermi atom[J].Physical Review,1932,41(06):708. |
| [4] | Hohenberg P;Kohn W .Inhomogeneous electron gas[J].Physical Review Letters,1964,136(3B):B864. |
| [5] | Kohn W;Sham L .Self-consistent equations including exchange and correlation effects[J].Physical Review Letters,1965,140(4A):A1133. |
| [6] | W. Kohn .Nobel Lecture: Electronic structure of matter-wave functions and density functionals[J].Reviews of Modern Physics,1999(5):1253-1266. |
| [7] | D. M. Clatterbuck;D. C. Chrzan;J. W. Morris Jr. .The ideal strength of iron in tension and shear[J].Acta materialia,2003(8):2271-2283. |
| [8] | 郑蕾,蒋成保,尚家香,朱小溪,徐惠彬.立方结构Fe基磁性材料弹性系数第一性原理计算[J].物理学报,2007(03):1532-1537. |
| [9] | 黄鳌,卢志鹏,杨阔.铁的相变和热力学性质的第一性原理计算[J].四川师范大学学报（自然科学版）,2011(03):360-364. |
| [10] | 孙博,刘绍军,段素青,祝文军.Fe的结构与物性及其压力效应的第一性原理计算[J].物理学报,2007(03):1598-1602. |
| [11] | 吕知清.钢中渗碳体特性的理论计算与实验研究[J].材料导报,2009(12):16. |
| [12] | Lv ZQ;Zhang FC;Sun SH;Wang ZH;Jiang P;Zhang WH;Fu WT .First-principles study on the mechanical, electronic and magnetic properties of Fe3C[J].Computational Materials Science,2008(2):690-694. |
| [13] | Lv ZQ;Sun SH;Jiang P;Wang BZ;Fu WT .First-principles study on the structural stability, electronic and magnetic properties of Fe2C[J].Computational Materials Science,2008(4):692-697. |
| [14] | Nikolussi M;Shang S L .Extreme elastic anisotropy of cementite Fe3C:First-principles calculations and experimental evidence[J].Scripta Materialia,2008,59:814. |
| [15] | Toshiharu Ohnuma;Naoki Soneda;Misako Iwasawa .First-principles calculations of vacancy-solute element interactions in body-centered cubic iron[J].Acta materialia,2009(20):5947-5955. |
| [16] | Chaitanya Krishna Ande;Marcel H.F. Sluiter .First-principles prediction of partitioning of alloying elements between cementite and ferrite[J].Acta materialia,2010(19):6276-6281. |
| [17] | 刘林飞,周上祺,黄玉堂,周安若.C、N、O在α-Fe中扩散激活能的计算[J].材料导报,2008(08):120-122. |
| [18] | Jiang Chao;Uberuaga B P .Point defect thermodynamics and diffusion in Fe3C:A first-principles study[J].Acta Materialia,2008,56:3236. |
| [19] | Huang Shenyan;Daniel L Worthington;Mark Asta et al.Calculation of impurity diffusivities in a-Fe using first-principles methods[J].Acta Materialia,2010,58:1982. |
| [20] | 刘占虹,闫牧夫.等离子体稀土渗氮化合物层中ε相电子结构计算[J].材料热处理学报,2007(02):94-97. |
| [21] | 吴业琼,闫牧夫,赵丽艳.第一性原理研究镧对碳在γ-Fe中扩散的影响[J].热处理技术与装备,2008(01):15-17,28. |
| [22] | Wun C;Chiou Jr .Structure and stability of Fe3C-cementite surfaces from first principles[J].Surface Science,2003,530:87. |
| [23] | Yu Jun;Lin Xin;Wang Junjie .First-principles study of the relaxation and energy of bcc-Fe,fcc-Fe and AISI-304 stainless steel surfaces[J].Application Surface Sinence,2009,255:9032. |
| [24] | Shang Jiaxiang .First-principles investigation of the effect of alloying elements Ti,V on grain boundary cohesion of FCC Fe[J].Computational Materials Science,2001,22:193. |
| [25] | 尚家香,赵栋梁,王崇愚.合金化元素Nb在铁γ相中的占位倾向及对晶界的影响[J].中国科学E辑,2003(01):19-24. |
| [26] | 尚家香,赵栋梁,王崇愚.Ti在bcc Fe晶界中的作用[J].金属学报,2001(08):893-896. |
| [27] | 陶敏龙,谭晓超.碳吸附于Fe（100）表面的第一性原理研究[J].原子与分子物理学报,2009(02):349-356. |
| [28] | Jae Hoon Jang;Chang-Hoon Lee;Yoon-Uk Heo .Stability of (Ti, M)C (M = Nb, V, Mo and W) carbide in steels using first-principles calculations[J].Acta materialia,2012(1):208-217. |
| [29] | 何寒,曹建春,周晓龙,雍岐龙.取向硅钢中铜硫化物结构稳定性的赝势平面波法研究[J].热加工工艺,2010(10):76-79. |
| [30] | Chung Soonhyo .An ab initio study of the energetics for interfaces between group V transition metal carbides and bcc iron[J].ISIJ International,2006,46:1523. |
| [31] | Jung W S .Energetics for interfaces between group Ⅳ transition metal carbides and bcc iron[J].ISIJ International,2008,48:1280. |
| [32] | Jung Woosang;Chung Soonhyo .Ab initio calculation of interfacial energies between transition metal carbides and fcc iron[J].Modelling and Simulation in Materials Science and Engineering,2010,18:075008. |
| [33] | Tingaud, D.;Maugis, P. .First-principles study of the stability of NbC and NbN precipitates under coherency strains in α-iron[J].Computational Materials Science,2010(1):60-63. |
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