分析了第一性原理在合金相研究中的重要作用和特点,并从合金相稳定性和合金相力学性质等方面对第一性原理在镁及其合金中的研究应用现状进行了综述,讨论了存在的问题,分析了第一性原理今后在镁合金研究中的应用方向.
参考文献
[1] | 陈振华.镁合金[M].北京:化学工业出版社,2004:87. |
[2] | 刘正;张奎;曾小勤.镁基轻质合金理论基础及其应用[M].北京:机械工业出版社,2002:98. |
[3] | 刘正,王越,王中光,李锋,申志勇.镁基轻质材料的研究与应用[J].材料研究学报,2000(05):449-456. |
[4] | Heisenberg W .Quantum-theoretical re-interpretation of kinematical and mechanical relations[J].Zeitschrift für Physik,1925,33:879. |
[5] | Schr(o)dinger E .Quantisierung als eigenwertproblem I[J].Ann der Phys,1926,9:361. |
[6] | 张跃;谷景华.计算材料科学基础[M].北京:北京航空航天大学出版社,2007 |
[7] | Hohenberg P;Kohn W .Inhomogeneous electron gas[J].Physical Review B:Condensed Matter,1964,136(03):864. |
[8] | Kohn W;Sham L J .Self-consistent equations including exchange and correlation effects[J].Physical Review A,1965,140(04):1133. |
[9] | Dreizler R M;Gross E K U.Density functional theory[M].Berlin:Springer Vertag,1990 |
[10] | King W F;Cutler P H .A first principle calculation of the total binding energy and c/a ratio of magnesium[J].Physics Letters A,1970,32(06):395. |
[11] | Wang Y;Curtarolo S;Jiang C;Arroyave R;Wang T;Ceder G;Chen LQ;Liu ZK .Ab initio lattice stability in comparison with CALPHAD lattice stability[J].Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,2004(1):79-90. |
[12] | Sluiter MHF .Ab initio lattice stabilities of some elemental complex structures[J].Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,2006(4):357-366. |
[13] | 陶辉锦,尹健,尹志民,张传福,李劼,黄伯云.金属Mg晶格稳定性的第一原理电子结构计算[J].中国有色金属学报,2008(12):2224-2232. |
[14] | 周惦武,彭平,庄厚龙,胡艳军,刘金水.Mg17Al12相Ca合金化结构稳定性的第一原理研究[J].中国有色金属学报,2005(04):546-551. |
[15] | Datta A;Ramamurty U;Ranganathan S;Waghmare UV .Crystal structures of a Mg-Zn-Y alloy: A first-principles study[J].Computational Materials Science,2006(1/2):69-73. |
[16] | 陶小马 .稀土铝、镁合金热力学性质的第一原理计算[D].中南大学,2008. |
[17] | Zhong Y;Liu J;Witt RA;Sohn YH;Liu ZK .Al-2(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification[J].Scripta materialia,2006(6):573-576. |
[18] | 周惦武,徐少华,张福全,彭平,刘金水.Sn合金化MgZn2相及Mg2Sn相结构稳定性的第一原理研究[J].中国有色金属学报,2010(05):914-922. |
[19] | D.W. Zhou;J.S. Liu;P. Peng;L. Chen;Y.J. Hu .A first-principles study on the structural stability of Al_2Ca Al_4Ca and Mg_2Ca phases[J].Materials Letters,2008(2):206-210. |
[20] | 周惦武,刘金水,彭平.Al4Sr,Mg2Sr和Mg23Sr6相的电子结构与弹性性能的第一原理研究[J].中国有色金属学报(英文版),2011(12):2677-2683. |
[21] | 周惦武,刘金水,徐少华,彭平.Al2Sr和Mg2Sr相结构稳定性与弹性性能的第一原理计算[J].金属学报,2011(10):1315-1320. |
[22] | 陈蓉;陈敬超 等.第一性原理计算Al2Mg中间相的电子结构[J].材料导报:研究篇,2011,25(04):118. |
[23] | 刘娜娜,宋仁伯,孙翰英,杜大伟.Mg2Sn电子结构及热力学性质的第一性原理计算[J].物理学报,2008(11):7145-7150. |
[24] | Yu Weiyang;Wang Na et al.First principle investigation the binary AB2 type Laves phase in Mg-Al-Ca alloy:Electronic structure and elastic properties[J].Solid State Sciences,2009,11(08):1400. |
[25] | 高磊,周健,孙志梅,陈荣石,韩恩厚.Y和Gd在Mg中反常固溶强化行为的电子起源:第一性原理计算研究[J].科学通报,2010(22):2247-2251. |
[26] | 张利娟,陈敬超,冯晶,杜晔平,于杰.Al、Zn、Mn、Zr、Ca对Mg合金电子结构影响的第一性原理研究[J].低温与超导,2008(12):38-42. |
[27] | Handdadi K;Bouhemadou A;Bin-Omran S .Stuctural,elastic,electronic,chemical bonging and thermodynamic properties of CaMg2 N2 and SrMg2 N2:First-principles calculations[J].Computational Materials Science,2012,53(01):204. |
[28] | S. Ganeshan;S.L. Shang;H. Zhang .Elastic constants of binary Mg compounds from first-principles calculations[J].Intermetallics,2009(5):313-318. |
[29] | Wu Y;Hu W .Elastic and brittle properties of the B2-MgRE (RE = Sc, Y, Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er) intermetallics[J].The European physical journal, B. Condensed matter physics,2007(1):75-81. |
[30] | Wang Rui;Wang Shaofeng et al.Ab initio calculation on the third-order elastic constants for selected B2-MgRE (RE=Y,Tb,Dy,Nd) intermetallics[J].Intermetallics,2010,18(12):2472. |
[31] | Zhang H;Shang S L et al.First-principles calculations of the elastic,phonon and thermodynamic properties of Al12Mg17[J].Acta Materialia,2010,58(01):4012. |
[32] | Wu, MM;Wen, L;Tang, BY;Peng, LM;Ding, WJ .First-principles study of elastic and electronic properties of MgZn_2 and ScZn_2 phases in Mg-Sc-Zn alloy[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,2010(1):412-417. |
[33] | Chao Ping Liang;Hao Ran Gong .Phase stability, mechanical property, and electronic structure of Mg-Li system[J].Journal of Alloys and Compounds,2010(1):130-135. |
[34] | 张国英,张辉,赵子夫,李昱材.杂质对镁合金耐蚀性影响的电子理论研究[J].物理学报,2006(05):2439-2443. |
[35] | 李艳芳 .小分子/原子与镁表面相互作用的第一性原理研究[D].太原理工大学,2010. |
[36] | 吴广新,张捷宇,吴永全,李谦,周国治,包新华.H在Mg(0001)表面吸附、解离和扩散的第一性原理研究[J].物理化学学报,2008(01):55-60. |
[37] | 罗志成,张国英,梁婷,李丹,朱圣龙.水在金属镁表面吸附的第一原理研究[J].沈阳师范大学学报(自然科学版),2010(02):189-192. |
[38] | 胡玉林 .Ag在MgO(001)面吸附与沉积的第一性原理研究[D].湘潭大学,2007. |
[39] | 武健 .Al3Sc和Al3Mg广义平面层错能及稀土元素对镁层错能的影响[D].湘潭:湘潭大学,2011. |
[40] | Smith AE .Surface interface and stacking fault energies of magnesium from first principles calculations[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,2007(24):5762-5765. |
[41] | Y. Wang;L.-Q. Chen;Z.-K. Liu .First-principles calculations of twin-boundary and stacking-fault energies in magnesium[J].Scripta materialia,2010(9):646-649. |
[42] | Palumbo M;Torres F J;Ares J R et al.Thermodynamic and ab initio investigation of the Al-H-Mg system[J].CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry,2007,31(04):457. |
[43] | Oleg I Velikokhatnyi;Phashant N Kumta .First-principle studies on alloying and simplified thermodynamic aqueous chemical stability of calcium-,zinc-,aluminum-,yttrium-and iron-doped magnesium alloys[J].Acta Biomaterialia,2010,6(05):1698. |
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