静电场对铝合金的作用效应与机制
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摘要
针对目前电场作用研究中的问题,本文以铝合金为研究对象,分别在三个不同尺度的理论范畴:单原子的电子理论,多原子(原子团簇)的微观局域效应,和材料宏、微观行为,系统的、多层次的研究了电场在电子层次,溶质行为,微观组织,以及宏观的断裂特征和性能等多个尺度的电场效应。
     在理论上,基于Thomas-Fermi理论,重点研究了电场作用对原子体系的内势场边界的影响,建立了外场作用下的原子势场外边界条件,并计算原子能量和压强;基于电子屏蔽模型,分析了电场作用下溶质行为的局域效应。在实验上,利用DSC热分析技术,分析了电场作用对Al-Li合金相析出动力学的影响;采用能谱成份检测,透射电镜和扫描电镜等多种微观检测手段,对铝合金的析出相,断裂特征、合金电导率和维氏硬度等性能在电场作用下的变化进行了系统的研究,并观察了Al-Cu共晶合金在电场作用下的凝固组织。
     通过理论和实验的研究得到以下结果:
     基于Thomas—Fermi方程,确定外势场对体系边界条件的影响,首次建立电场作用下的原子外边界条件。计算外势场影响下的合金体系的原子能量和原子边界压强,原子的能量和压强在正的外势场作用下随着势场强度升高而增加,在负的外势场作用下呈先降低后升高的趋势。铝、锂和铜原子的能量及压强在正、负外势场作用下的极值点不同。
     能谱成份检测显示,电场固溶后含铜未溶相的数量和体积减少,未溶相多数为合金元素构成。电场固溶后元素检测结果显示,电场提高了Cu元素的固溶度,促进了Cu元素的均匀分布。电子屏蔽理论分析表明,电场作用增大了溶质在晶内的固溶能力。
     首次对电场作用后合金的析出动力学研究,DSC测量分析表明,电场固溶对铝锂合金δ'相析出动力学影响不大,δ'相的析出百分数和析出速率变化不明显。而T_1相在电场固溶后最大析出温度后移,析出百分数降低,最大析出速率延迟。相析出激活能的计算表明,δ'相激活能升高较小,T_1相的析出激活能明显的升高。在正、负电场作用后的DSC热分析具有类似的结果。
     TEM结果显示,正负电场作用下铝锂合金的δ'析出相形貌具有相同的变化规律。电场固溶对铝锂合金中δ'目的形貌和分布影响不大,电场时效促进δ'相的长大,增加其尺寸均匀性。电场固溶和时效均减小了PFZ的尺寸。电场固溶促进β'
    
    一
    相析出,合金中6相的和T;相的交互作用增强,且厂相和各相的复合相增多。
     对铝理合金SEM实验发现,电场固溶和时效强化了晶界,和晶内塑性的改善,
    断裂特征出现由分层沿晶断裂向塑性断裂转变,断面塑性变形特征增加。同时提高
    了合金伸延伸率,而强度值基本不变。电场处理后的晶界处主要合金元素的分布没
    有改变。对电场处理后亚晶界的TEM研究表明,电场作用促使亚晶界模糊,亚晶
    界上位错穿越增多。
     LY12合金在电场作用下表现出和铝理合金类似的组织和性能的变化规律:合
    金的强度值升高不明显,塑性在电场固溶和时效下有较大的提高;在断裂特征上表
    现为韧窝增加。对电场正、负极性的研究表明,两种电场作用具有类似的效应和规
    律。
     首次系统研究铝理合金的显微硬度和电导率,发现电场作用提高了合金的显微
    硬度,电导率变化较小。合金硬度和电导率在电场作用下呈现新的对应关系,无电
    场作用时,电导率和维氏硬度对应增长,而电场固溶后,硬度随着电导率的增长而
    降低。正、负电场的作用具有相似的规律。
     首次研究了静电场对共晶合金凝固的影响,静电场作用增加了铝铜二元共晶合
    金的晶粒大小和片层间距,减少了共晶晶粒数。电场没有造成试样表面成份的偏聚。
    正、负电场对凝固过程具有相同的影响规律,但正电场的效应要强于负电场的效应。
The influence of a static electric field was investigated systemic in three stratifications: the electron scope of single atom, multi-atom local effect and macro-materials character based on electron theory. The multi-scope effect of electric field on metals and alloys, such as the atomic energy, solute elements, microstructure and precipitates, fracture character, mechanic and physical properties, were studied with the purpose of finding the mechanism and the nature of the electric field.
    Based on Thomas-Fermi theory, the effect of external electric field on atomic inner boundary potential was studied. The new atomic potential boundary condition with the influence of external electric field was established and the atomic energy and pressure were calculated with new boundary condition. The local effect of solute element under an electric field was analyzed with the electron shield model. In experiment, the DSC technique was used to analyze the effect of electric fields on the precipitate kinetic of Al-Li alloy solutionized with electric fields. The Energy spectrum, TEM and SEM techniques are employed to investigate the elements solution, precipitates, fracture character, conductivity and Vickers hardness. Also, the solidification of Al-Cu eutectic alloy was conducted with the influence of electric fields.
    Some new results and effects were got:
    Based on Thomas-Fermi theory, the influence of external electric field on atomic boundary potential is analyzed, and new boundary condition of atomic inner potential is presented. The calculation results show that the atomic energy and pressure increase with the positive external electric potential, but decrease first and then increase with negative potential. There is an extremum of the atomic energy and pressure. But the extremums are different to Al, Cu, and Li element.
    The Energy spectrum detect results show that electric field promotes the solution of Cu element and well distribution, and accelerates the dissolution of undissolved-phase containing Cu. The electron shield theory analysis shows that the electric field improves the solute solubility.
    The DSC results show that the electric fields have little influence on 8' precipitation of Al-Li alloy. There is little change of the 8' precipitate fraction and rate. But the Tj phase maximum precipitate temperature increases, the precipitate fraction decreases and
    VII
    
    
    
    
    the precipitate rate retards. The calculation shows that the 8' precipitate activation energy changes little but increases for Tj phase. The positive and negative electric fields have the same effects.
    The TEM results show that the electric fields applied during solution have little influence on precipitation of 8' phase of Al-Li alloy, but electric fields applied in aging accelerate the 8' precipitation. The electric fields decrease the size of PFZ and promote the precipitation of p' phase. The interaction of 8' and T, phases is improved and the composite phase of 8' and P' increase. Both positive and negative electric fields have the similar effects.
    The electric field strengthens the laminate boundary of 2090 alloy. The laminate strengthening mechanism translates into boundary strengthening and grain inner toughening with more ductility fracture and less intergranular fracture. The ductility property is enhanced with no change of intensity. The main elements distribution has no change and the TEM results show that subgrain boundary is blurred with more dislocation.
    The electric fields have the same effect on LY12 alloy as to 2090 Al-Li alloy with enhanced ductility and more toughness socket on fracture surface. Both positive and negative electric fields have the similar effects.
    The Vickers hardness is enhanced but the conductivity change little. A new relationship of Vickers hardness and conductivity is got: the Vickers hardness increases with conductivity without electric field, but decreases with electric field with the influence of electric fields. Both positive and negative electric fields have the similar effects.
    The el
引文
[1]肖纪美《合金能量学》上海科技出版社 上海 1985:15
    [2]Zuev L. B., Gromov V. E., et al Akad. Nauk. SSSR, 1978; 239:84
    [3]Conrad H. In: Theory of Crystal Dislocations. Dover, New York, 1987:529
    [4]Conrad H., Sprecher A. F. et al JOM, 1990, 42:28
    [5]Silveria V. L. PoRto M. F. S. et al Scripta Metall. 1981, 15:945
    [6]San Martin A. Scripta Metall. 1980, 14:1041
    [7]Conrad H., Karam N. et al Scripta Metall. 1983, 17:411
    [8]Onodera Y., Hirano K. J Mater. Sci. 1976, 11:809
    [9]Silveria V. L., Fortes R. A. F. O., et al Scripta Metall. 1983, 17:1381
    [10]Kramer U. Phil. Mag. 1983, 47:721
    [11]Conrad H., Karam N. et al Effect of prior cold work on the influence of electric current pulse on the recrystallization of copper Scripta Metall. 1984, 18:275-280
    [12]Conrad H., Karam N. et al Effect of electric current pulses on the recrystallization kinetics of copper Scripta Metall 1988, 22:235-238
    [13]Lai Z. H., Ma C. X. H. Conrad Cyclic softening by high density electric current pulses during low cycle fatigue of α-Ti Scripta Met. et Mat. 1992, 27:527-531
    [14]Xu Z. S., Lai Z. H. Chen Y, X Effect of electric current on the recrystallization behavior of cold worked α-Ti Scripta Metall. 1988, 22:187-190
    [15]马常辉,赖祖涵,王道远,刘勃然 大电流多脉冲对α-Ti低周应变循环的软化作用 材料科学进展 1992,6:187-190
    [16]Lai Z. H., Conrad H. Chao Y. S., Wang S. Q., Sun J. Effect of electropulsing on the microstructure and properties of iron-based amorphous alloys Scripta Metall. 1989, 23: 305-310
    [17]Sprecher A. F., Mannan S. L. Conrad H. Overview No. 49 on the mechanism for the electroplastic effect in metals Acta Metall, 1986; 34:1145-1162
    [18]刘志义,崔建忠 白光润 脉冲电流对Sn-Pb合金凝固组织的影响 金属学报 1993,29:A89-A92
    [19]刘志义,刘冰,邓小铁,雷毅,崔建忠,白光润 脉冲电流对2091Al-Li合金超塑性机理的影响 金属学报2000,36(9):944-951
    [20]The Editors of "Advanced Materials and Process", Advanced Materials and Process, 1989, 136:64
    [21]利用电磁场锻造金属 国外科技信息 1990,14:9
    [22]Vaynman S., Fine M. E. Jeannotte D.A. Effect of current on fatigue life of 60Sn-40Pb solder Scripta Met. et Mat. 1992, 26:999-1000
    
    
    [23]电增塑金属轧制新工艺 国外金属加工 1990,4:51
    [24]强电场可提高金属的韧度 国外科技信息 1990,4:9
    [25]K. Okazaki, M. Kagawa, H. Conrad Scripta metal. 1978, 12: 1063
    [26]K. Okazaki, M. Kagawa, H. Conrad Scripta metal. 1979, 13: 277
    [27]K. Okazaki, M. Kagawa, H. Conrad Scripta metal. 1979, 13: 473
    [28]K. Okazaki, M. Kagawa, H. Conrad Mater. Sci. Engng. 1980, 45: 109
    [29]K. Okazaki, M. Kagawa, H. Conrad Titanium'80 Sci. Technol. T.M.S.-A.I.M.E., 1980, 763
    [30]A.F. Sprecher, S. L. Mannan, H. Conrad Scripta metal. 1983, 17: 769
    [31]H. Conrad, A. F. Sprecher, S. L. Mannan Proc. Int. Symp. Mechanics of Dislocations (Edited by E. C. Aifantis, and J. P. Hirth) 225, Am. Soc. Metals, Metals Park, Ohio (1985)
    [32]S.K. Varma, L. R. Conwell Scripta metal. 1980, 14: 1035
    [33]J.M. Galligan, T. J Mchrell, M. T. Robson Dislocation drag processes Mater. Sci. Engn.2000, A287:259-264
    [34]A. F. Sprecher, S.I. Mannan, H. Conrad Overview no. 49: on the mechanism for the electroplastic effect in metals Acta metall. 1986, 34(7): 1145-1162,
    [35]W.D. Cao, X. P. Lu, A. F. Sprcher, H. Conrad Superplastic deformation behavior of 7475 Aluminum alloy in an electric field Mater. Sci. Eng. 1990, A129:157-166
    [36]H. Conrad, W. D. Cao, X. P. Lu, A. F. Sprecher Effect of electric field on cavitation in superplastic aluminum alloy 7475 Mater. Sci. Eng. 1991, A138:247-258
    [37]Shichun Li, Hans conrad Electric field strengthening during superplastic creep of Zn-5wt% Al: negative electroplastic effect Scripta Mater. 1998, 39(7): 847-851
    [38]X.P. Lu, W. D. Cao, A. F. Sprecher, H. Conrad Influence of an external electric field on the microstructure of superplastically deformed 7475 Al J. of Mater. Sci. 1992, 27:2243-2250
    [39]Li Miaoquan, Wu Shichun Effect of external electric field on the cavitation during the superplastic deformation of duralumin LY12CZ Scripta Metall. 1994, 31(1): 75-79
    [40]Conrad H., Cao W. D. Lu X. P., Sprecher A. F. Effect of an electric field on the superplastic of 7475 Al Scripta Metall. 1989, 23:697-702
    [41]Cao W. D., Lu X. P., Sprecher A. F., H. Conrad superplastic deformation behavior of 7475Aluminum alloy in an electric field Mater. Sci. Eng. 1990, A129:157-166
    [42]Conrad H. In: Electrio-and Thermo-Transport in Metals and Alloys. AIMS, New York, 1976, 93
    [43]Di Yang, Hans Conrad Plastic deformation of fine-grained Al_2O_3 in the presence of an electric field Scripta Mater. 1999, 41(4): 397-401
    [44]D. Yang, H. Conrad Influence of an electric field on the superplastic deformation of 3Y-TZP Scripta Mater. 1997, 36(12): 1431-1435
    [45]D. Yang, H. Conrad Influence of an electric field on the plastic deformation of polycrystalline NaCl at elevated temperature Acta mater. 1998, 46(6): 1963-1968
    [46]D. Yang, H. Conrad Enhancement of the ductility of polycrystalline NaCl by an electric field Scripta Mater. 1997, 37(6): 767-771
    [47]D. Yang, H. Conrad Influence of an electric field on grain growth in extruded NaCl Scripta Mater. 1998, 38(8): 1443-1448
    [48]Hans Conrad Electroplasticity in metals and ceramics Mater. Sci. Eng. 2000, A278: 276-287
    [49]李世春 Zn-Al合金反常的电塑性效应 材料研究学报 1998,12(3):314-316
    [50]A.K. Mistra A novel solidification technique of metals and alloys: under the influence of applied potential Metall. Trans. 1985, 16A: 1354-1355
    [51]A.K. Mistra Misra technique applied to solidification of east iron Metall. Trans. 1986,17A: 358-360
    [52]M. Nakada, Y. Shiohara, M. C. Flemings, ISIJ International 1990, 30:27
    [53]J.M. Li, S. L. Li, J. Li, H. T. Lui Modification of solidification structure by pulse electric discharging Scripta Metall. 1994, 31:1691-1694
    [54]J.P. Barnak, A. F. Sprecher, H. Conrad Colony (grain) size reduction in eutectic Pb-Sn Casting by electroplusing Scripta Metall. 1995, 32:879-884
    
    
    [55]鄢红春,何冠虎,周本濂,秦荣山,郭敬东,沈以赴 脉冲电流对Sn-Pb合金凝固组织的影响 金属学报1997,33:352-358
    [56]秦荣山,鄢红春,何冠虎,周本濂直接晶化法制备块状纳米材料的探索 Ⅰ 脉冲电流作用下无序金属介质的成核理论 材料研究学报1995,9:219-222
    [57]秦荣山,周本濂 直接晶化法制备块状纳米材料的探索 Ⅱ—脉冲电流作用下金属熔体结晶晶粒尺寸的理论估算 材料研究学报 1997,11(1):69-72,
    [58]Z.S. Xu, Z. H. Lai, Y. X. Chen Scripta Metall 1998, 22:187
    [59]Z.H. Lai, H. Conrad, Y. S. Chao, S. Q. Wang, J. Sun Effect of electropulsing on the microstructure and properties of iron-based amorphous alloys Scripta Metall. 1989, 23:305
    [60]藤功清,晁月盛,赖祖涵,懂林 Fe_(78)B_(13)Si_9非晶合金纳米晶化的新方法 科学通报1994,39:974-976
    [61]Z.H. Lai, H. Conrad, G. Q. Teng, Y. S. Chao Nanocrystallization of amorphous Fe-Si-B alloys using high current density electropulsing Mater. Sci. Eng. 2000, A287:238-247
    [62]Lucien N. Brash, Richard N. Grugel The effect of an electric current on rod-eutectic solidification in Sn-0.9wt%Cu alloys Mater. Sci. Eng. 1997, A287:176-181
    [63]訾炳涛 巴启先 崔建忠 白玉光 那兴杰 强脉冲电磁场对金属凝固组织影响的研究物理学报2000,49(5):1010-1013
    [64]W.G. Pfann, R. S. Wagner Trans. Met. Soc. AIME 224, 1962, 1139
    [65]J.D. Verhoven Trans. Met. Soc. AIME 233, 1963, 1156; 239, 1965, 694,761
    [66]J.D. Verhoven Metall. Rev. 1963,8:311
    [67]A.K. Misra A novel solidification technique of metals and alloys: under the influence of applied potential Met. Trans. A 1985, 16A: 1354-1355
    [68]A.K. Misra Misra technique applied to solidification of cast iron Met. Trans. A 1986, 17A:358-360
    [69]J.R. Carruthers, in: W. R. Wilcox, R. A. Lefever (Eds.), Preparation and Preperties of Solid State Materials, Vol. 3, Marcel Dekker, New York, 1997, 1
    [70]D.H. Matheson, M. Wargo, S. Motakef, D. Carlson, J. Nakos, A. Witt Dopant segregation during vertical bridgman-stockbarger growth with melt stabilization by axial magnetic fields J. Cryst. Growth 1987, 85:557-560
    [71]G.D. Robertson, D, O'Connor Magnetic field effects on float-zone Si crystal growth J.Cryst. Growth 1986, 76:100-110
    [72]W.J. Boettinger, F. Biancaniello, S. Coriell Solutal convection induced macrosegregation and the dendrite to composition transition in off-eutectic alloys Met. Trans A 1981, 12A: 321
    [73]S.N. Tewari, R. Shah, H. Song Effect of magnetic field on the microstructure and macrosegregation in derectionally solidified Pb-Sn alloys Met. Trans A 1994, 25A: 1535
    [74]W. Liu, K. M. Liang, Y. K. Zheng, J. Z, Cui Study of the diffusion of Al-Li alloys subjected to an electric field J. of Mater. Sci. 1998, 33:1043-1047
    [75]W. Liu, K. M. Liang, Y. K. Zheng, J. Z. Cui Effect of an electric field duting solution treatment of 2091Al-Li alloy J. of Mater. Sci. Lett. 1996, 15:1327-1329
    [76]W. Liu, J. Z. Cui. A study on the ageing treatment of 2091Al-Li alloy with an electric field J. of Mater. Sci. Lett. 1997, 16:1410-1411
    [77]W. Liu, J. Z. Cui The effect of electric field on the recrystallization of 2091 Al-Li alloy J. of Mater. Sci. Lett, 1997, 16:1400-1401
    [78]刘伟 崔建忠 电场均匀化对2091Al—Li合金时效过程中第二相析出的影响 稀有金属材料与工程 1997,26(1):31-34
    [79]孙丽嫒 刘伟 电场固溶对2091合金显微结构的影响 金属热处理学报 1997,18(1):64-67
    [80]李仁顺 王秀芳 罗健 预变形电场时效对1420Al—Li合金组织和性能的影响 宇航学报 1998,19(3):57-61
    [81]王秀芳 李仁顺 刘北兴 杨德庄 强电场对预拉伸变形1420合金时效行为的影响 材料科学与工艺 1999,7(4):39-43
    [82]刘北兴 冯海波 李仁顺 杨德庄 电场固溶处理对1420铝锂合金组织和性能的影响 材料科学与工艺 2000,8(2):21-24
    [83]Kishkin S. T.,Klypin A. A. Dokl. Akad. Nauk. SSSR, 1973,211:325
    
    
    [84]H. Conrad, Z. Guo and A. F. Sprecher Effect of an electric field on the recovery and recrystallization of Al and Cu Scripta Metall. 1989, 23:821-824
    [85]王轶农 何长树 赵骧 左良 支起争 梁志德 电场退火对冷轧工业纯铜再结晶及织构的影响 金属学报 2000,36(2):126-130
    [86]Hao An Lu and Hans Conrad Influence of an electric charge during quench aging of a low-carbon steel Appl. Phys. Lett 1991, 59(15): 1847-1849
    [87]W.D. Cao, X. P. Lu, A, F. Sprecher, H. Conrad Increased hardenablitity of steel by an external electric field Materials letters, 1990, 9(5-6): 193-197
    [88]Susmit Kumar, Raj N. Singh Influence of applied electric field and mechanical boundary condition on the stress distribution at the crack tip in piezoelectric materials Mater. Sci. and Eng. 1997, A231: 1-9
    [89]H. Conrad Influence of an or magnetic field on the liquid-solid transformation in materials and in the microstructure of the solid Mater. Sci. Eng. 2000, A287:205-212
    [90]C. C. Koch Experimental evidence for magnetic or electric field effects on phase transformations Mater. Sci. Eng. 2000, A287:213-218
    [91]Y.V. Baranov Effect of electrostatic fields on mechanical characteristics and structure of metals and alloys Mater. Sci. and Eng. 2000, A287:288-300
    [92]Soon Cheon Byeon, Kug Sun Hong Electric field assisted bonding of ceramics Mater. Sci. Eng. 2000, A287:159-170
    [93]Joanna R. Groza, Antonios Zavaliangos Singtering activation by external electrical field Mater. Sci. Eng. 2000, A287:171-177
    [94]Z.A. Munir The effect of external electric field on the nature and properties of materials synthesized by self-propagating combustion Mater. Sci. Eng. 2000, A287:125-137
    [95]I.J. Shon, Z. A. Munir Electric field-activated combustion synthesis of Ti_5Si_3-Nb and Ti_5Si_3-ZrO_2 composites J. of Mater. Sci. 1997, 32:5805-5810
    [96]X.M. Gu, W. Liu, K. M. Liang The effect of electric field on phase separation in glasses: a mode and experimental testing Mater. Sci. Eng. 2000, A278:22-26
    [97]Y. Park, H. G. Kim Effect of electric field on the phase transition in ZrTiO_4 J. of Mater. Sci.Lett. 1997, 16:1130-1132
    [98]J. Fan, H. Niu, C. S. Lynch An experimental and theoretical study of electric field effects on cracked ceramics J. of Mater. Sci. Lett. 1998, 17:189-192
    [99]John J. Gilman Electro-plastic effect in semiconductors Mater. Sci. Eng. 2000, A287: 272-275
    [100]J. Campbell, Y. Fahmy, H. Conrad Influence of an electric field on the plastic deformation of fine-drained Al_2O_3 Metall. Mater. Trans. A 1999, 30A: 2817-2823
    [101]R. S. Mishra, A. K. Mukherjee Electric pulse assisted rapid consolidation of ultrafine grained aluminua matrix composites Mater. Sci. Eng, 2000, A287:178-182
    [102]Duane C. Newman Novel uses of electric fields and electric currents in powder metal (p/m) processing Mater. Sci. Eng. 2000, A287:198-204
    [103]F. Erdmann-Jesnitzer, D. Mrowka, Ouvier Arch. Fur Eisenhuttenwesen 1959, 30:31
    [104]T.J. Koppenaal, C. R. Simcoe Trans. TMS-AIME 1963, 227:615
    [105]James Campbell, Hans Conrad Influence of electric current on the quench aging of a low carbon steel Scripta Mater. 1994, 31(1): 69-74
    [106]Yukio Onodera Effect of alternating electric current on the precipitation of carbon in a-Fe Scripta Mater. 1996, 35(8): 1027-1032
    [107]Hans Conrad Effects of electric current on solid state phase transformations in metals Mater.Sci. Eng. 2000, A287:227-237
    [108]沈以赴,郭晓楠,张坤,李顺林,周本濂 脉冲电流对金属材料的作用及其研究进展材料科学与工程 1998,16(3):4-7
    [109]沈以赴,周本濂,何冠虎,姚戈,鄢红春 材料研究学报 1993,10(2):165-166
    [110]White J, Cao W. D., Lu X. P., Sprecher A. F. Effect of electric current pulse on fatigue characteristics of polycrystalline copper Mater. Sci. Engn. 1991, A145:1-12
    [111]L.R. Motowidlo, P. D. Goldman, J. M. Galligan Scripta. Metall. 1981, 15:787
    [112]A. F. Sprecher, S.I. Mannan, H. Conrad Overview no. 49: on the mechanism for the electroplastic effect in metals Acta metall. 1986, 34(7): 1145-1162
    
    
    [113]D.W. Tang, B. L. Zhou, H. Cao, G. H. He Dynamic tbemal expansion under transient laserpulse heating Appl. Phys. Lett. 1991, 59:3113
    [114]沈以赴,郭晓楠,张坤,李顺林,周本廉 脉冲电流对金属材料的作用及其研究进展 材料科学与工程 1998,16(3):4-7
    [115]徐光宪,王祥云 物质结构高等教育出版社 北京1987
    [116]肖慎修,王崇愚,陈天朗 密度泛函理论的离散变分法在化学和材料物理学中的应用 科学出版社 北京 1998
    [117]熊家炯 主编 材料设计天津大学出版社 天津 2000,11
    [118]汤文辉,张若棋 物态方程理论及其计算概论国防科技大学出版社 湖南长沙 1999,201
    [119]徐锡申,张万箱 实用物态方程理论导引科学出版社 北京1986,138
    [120]Richard Latter Temperature behavior of the Thomas-Fermi statistical model for atoms Phys.Rev. 1955, 99(6): 1854-1870
    [121]R. P. Feynman, N. Metropolis. E. Teller Equations of state of elements based on the Generalized Fermi-Thomas theory Phys. Rev. 1949, 75(10): 1561-1573
    [122]J.W. Zink Shell structure and the Thomas-Fermi Equation of state Phys. Rev. 1968, 176(1): 279-284
    [123]程开甲 程淑玉 TFD模型和余氏理论对材料设计的应用 自然科学进展1993,3(5):418~432
    [124]程开甲 程漱玉 论材料科学的理论基础 材料科学与工程1998,16(1):1~7
    [125]M. I. Baskes Modified embedded-atom potentials for cubic materials and impurities Phys. Rev. B 1992, 40(5): 1717-1742
    [126]James H. Rose, John R. Smith, Francisco Guinea, John Ferrante Universal feature of the equation of state metals Phys. Rev. B 1984, 29(6): 2963-2969
    [127]Murray s. Daw, M.I. Baskes Semiempirical quantum mechanical calculation of hydrogen embrittlement in metals Phys. Rev. Lett. 1983, 50(17): 1285-1288
    [128]M. I. Baskes Application of the embedded-atom method to covalent materials: a semiempirrical potential for silicon Phys, Rev. Lett. 1987, 59(23): 2666-2669
    [129]Murray s. Daw, M.I. Baskes Embedded-atom method: derivation and application to impurities,surfaces, and other defects in metals Phys. Rev. B 1984, 29(12): 6443-6453
    [130]W. Kohn, L. J. Sham Self-Consistant equation including exchange and correlation effects Phys. Rev. 1965, 140(4A):Al133-Al138
    [131]P. Hohenberg, W. Kohn Inhomogeneous electron gas Phys. Rev. 1964, 136(3B): B864-B871
    [132]M. Sluiter, D. De Fontaine, X. Q. Guo, R. Podloucky, A. J. Freeman First-principle calculation of phase equilibria in the aluminum lithium system Phys. Rev. B 1990, 42(16):
    [133]谢希德,陆栋 固体能带理论 复旦大学出版社 上海1998
    [134]Car R., Parrinello M. Unified approach for molecular dynamics and density-functional theory Phys. Rev. Lett. 1985, 55:2471
    [135]Car R. Modeling materials by ab initio molecular dynamics In: Chelikowsky J. R., Louie S.G. Quantum theory of real materials. Kluwer Acadamic Publishers, 1996, 23:
    [136]Xavier Gonze First principle responses of solids to atomic displacements and homogenous electric fields: implementation of a conjugate-gradient algorithm Phys. Rev. B 1997, 55(16):10337-10354
    [137]Xavier Gonze, Changyol Lee Dynamical matrices, bom effective charges, dielectric permittivity tensors and interatomic force constants from density-functional perturbation theory Phys. Rev. B 1997, 55(16): 10355-10368
    [138]Hendrik J. Monkhorst, James D. Pack Special points for brillouin-zone integrations Phys. Rev. B 1976, 13(12): 5188-5192
    [139]M. Sluiter, D. De Fontaine, X. Q. Guo, R. Podloucky, A. J. Freeman First-principle calculation of phase equilibria in the aluminum lithium system Physical Review B 1990, 42(16):
    [140]T. Hoshino, N. Papanikolaou, R. Zaller, R. Zeller, P. H. Dederichs, M. Asato, T. Asada, N.Stefanou First-principles calculations for vacancy formation energies in Cu and Al, non-local effect beyond the LSDA and lattice distribution Computational Mater. Sci. 1999, 14:56-61
    [141]K. Doll, N. M. Harrison, V. R. Saunders A density functional study of lithium bulk and surfaces J. Phys.: Condens. Matter. 1999, 11:5007-5019
    
    
    [142]Joel Pere, Michel Gelize-Duvignau, Albert Lichanot Comparision of hartree-fock and density functional theory structure factors and charge density in diamond silicon and germanium J. Phys.: Condens, Matter. 1999, 11:5827-5843
    [143]Hartmut Graf, Hartmut Lowen Density funsctional theory for hard spherocylinders: phase transitions in the bulk and in the presence of external field J. Phys.: Condens, Mattter. 1999, 11:1435-1452
    [144]G. Gavoille, N. K. Hansen, R. Welter, B. Malaman, P. Herzig, H-G Krane Electron density of CaNi2Si2 studied using synchrotron X-ray diffraction and first-preinciples calculations J. Phys.:Condens, Mattter. 2000, 12:2667-2679

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