固体与分子经验电子理论的发展现状与展望
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摘要
固体与分子经验电子理论(简称EET)能够给出实空间中体系的能量及电子分布情况,计算简便实用。目前EET已被广泛应用到材料科学领域,但其发展进程仍比较缓慢。综述EET的发展现状及未来趋势。从EET多重解的处理、计算精度的改善、界面电子结构的计算以及合金成分设计方面详细地报道EET自我完善发展的最新进展。分析EET的优势及制约发展因素,同时也为EET未来发展提出了一些建议与想法。
Ab Abstract The empirical electronic theory(EET) of solids and molecules can exhibit the systematic energy and electron distribution in real space,and its calculation method is simple and practical. So far,EET has been widely used in the field of material science,but the development process of EET is relatively slow. This paper reviews the present situation and future trend of the EET. The up-to-date progress of the self-improvement of EET is reported in detail in terms of multi-solutions,computational accuracy,interface electron structure and alloy composition design. The advantages and challenges of EET are analyzed,and some suggestions are given for the self-improvement of EET.
Ab Abstract The empirical electronic theory(EET) of solids and molecules can exhibit the systematic energy and electron distribution in real space,and its calculation method is simple and practical. So far,EET has been widely used in the field of material science,but the development process of EET is relatively slow. This paper reviews the present situation and future trend of the EET. The up-to-date progress of the self-improvement of EET is reported in detail in terms of multi-solutions,computational accuracy,interface electron structure and alloy composition design. The advantages and challenges of EET are analyzed,and some suggestions are given for the self-improvement of EET.
引文
[1]余瑞璜.固体与分子经验电子理论[J].科学通报,1978,23(4):217-224.
[2]张瑞林.固体与分子经验电子理论[M].长春:吉林科学技术出版社,1993:1-234.
[3]孟振华,李俊斌,郭永权,等.稀土元素的价电子结构和熔点、结合能的关联性[J].物理学报,2012,61(10):107101.
[4]郑伟涛,张瑞林,余瑞璜.Ag-Au、Au-Cu二元合金形成能和高温相图的研究[J].科学通报,1989,34(9):705-709.
[5]郑伟涛,余瑞璜,张瑞林.Cu-Au二元合金有序-无序相平衡的研究[J].科学通报,1991,38(2):179-183.
[6]吴文霞,郭永权,李安华,等.Nd2Fe14B的价电子结构分析和磁性计算[J].物理学报,2008,57(4):2486-2492.
[7]刘志林.合金价电子结构与成分设计[M].长春:吉林科学技术出版社,2002:1-13.
[8]刘志林,李志林,刘伟东.界面电子结构与界面性能[M].北京:科学出版社,2002:7-17.
[9]刘志林,林成.合金电子结构参数统计值及合金力学性能计算[M].北京:冶金工业出版社,2008:136-141.
[10]Lin Cheng,Liu Zhilin.Statistical values of valence electron structure parameters applied to research on phase transition temperature and eutectoid of titanium alloy[J].Sci China Ser E-Tech,2008,51(11):1867-1880.
[11]Lin C,Zhao Y Q,Yin G L.Calculation of the lattice constant of solids with the use of valence electron structure parameters[J].Comp Mater Sci,2015,97:86-93.
[12]Lin C,Yin G L,Zhao Y Q.Calculation of the cohesive energy of solids with the use of valenceelectron structure parameters[J].Comp Mater Sci,2015,101:168-174.
[13]Liu Zhilin,Li Zhilin,Sun Zhenguo.Electron density of austenite/martensite biphase interface[J].Chinese Sci Bull,1996,41(5):367-374.
[14]Li Zhilin,Liu Zhilin,Liu Weidong.Interface conjunction factors of the second phase particles in alloys and their effects[J].Sci China Ser E,2002,45(2):195-205.
[15]Liu Zhilin,Sun Zhenguo,Li Zhilin.Application of Yu’s theory and Cheng’s theory in alloy research[J].Prog Nat Sci,1998,8(2):134-141.
[16]Liu Zhilin,Dai Tianshi,Yang Shuangliang.Calculation of valence electron structure in L2′-type complex solid solutions[J].Sci China Ser A,1989,32(11):1390-1395.
[17]Liu Zhilin.C-Me segregating theory in solid alloys[J].Chinese Sci Bull,1989,34(23):2006-2010.
[18]Liu Zhilin,Li Zhilin,Sun Zhenguo,et al.Valence electron structure of cast iron and graphitization behavior criterion of elements[J].Sci China Ser A,1995,38(12):1484-1489.
[19]Liu Zhilin,Lin Cheng,Liu Yan,et al.Calculation of the endrolling strength in Q235 strip steel by the alloying electron structure parameters[J].Prog Nat Sci,2005,15(3):252-257.
[20]Liu Zhilin,Lin Cheng,Liu Yan,et al.Calculation of the yield and tensile strength in the alloying non quenched-tempered steel by the electron structure parameters[J].Prog Nat Sci,2005,15(9):832-837.
[21]Liu Zhilin,Lin Cheng,Guo Yangchang.Theoretical calculation of the finishing rolling elongation in alloying nonquenched and tempered steel[J].Prog Nat Sci,2006,16(8):859-867.
[22]Liu Zhilin,Lin Cheng,Guo Yangchang.Theoretical calculation of the impact work in alloying non-quenched and tempered steel[J].Sci China Ser E-Tech,2006,49(3):257-273.
[23]林成,尹桂丽,刘志林,等.高强钛合金抗拉强度的理论计算[J].稀有金属材料与工程,2010,39(7):1189-1194.
[24]林成,赵永庆,刘志林.钛合金成分定量设计方法:中国,ZL200910248943.5[P].2012-04-04.
[25]赵永庆,林成,刘志林,等.一种1 500 MPa级高强钛合金:中国,ZL200910124038.9[P].2012-04-18.
[26]赵永庆,林成,刘志林,等.一种1 600 MPa级高强钛合金:中国,ZL200910124037.4[P].2012-01-18.
[27]孙跃军,杨绍斌,时海芳,等.微观组织特征相的电子结构及疲劳性能[M].北京:冶金工业出版社,2013:90-100.
[28]王云飞,李云凯,孙川,等.钢动静态强度计算的电子理论模型[J].物理学报,2014,63(12):126101.
[29]余瑞璜,张瑞林,郑伟涛,等.渗碳体价电子结构及其性质的分析[J].科学通报,1993,38(7):665-668.
[30]李文,张瑞林,余瑞璜.Ti-Al系金属间化合物的价电子结构分析[J].物理化学学报,1999,15(9):824-829.
[31]刘伟东,刘志林,屈华.合金g-Ti Al价电子结构的计算及其力学性能[J].稀有金属材料与工程,2003,32(11):902-906.
[32]Yin Y S,Wang W X,Shi Z L.Analysis of valence electron structures(VES)of intermetallic Fe3Al compounds[J].Mater Chem Phys,1995,39(3):243-247.
[33]蒋淑英,李世春.Ti-Fe系金属间化合物价电子结构与性能分析[J].稀有金属材料与工程,2011,40(1):36-39.
[34]Lin Cheng,Yin Guili,Liu Zhilin,et al.Analysis of the effect of alloy elements on martensitic transformation in titanium alloy with the use of valence electron structure parameters[J].Mater Chem Phys,2011,125:411-417.
[35]Lin Cheng,Liu Zhilin,Zhao Yongqing.Theoretical researches on phase transformations in metastableβ-titanium alloys[J].Metall Mater Trans A,2009,40A(5):1049-1058.
[36]Ye Yicong,Li Peijing,He Liangju.Valence electron structure analysis of morphologies of Al3Ti and Al3Sc in aluminum alloys[J].Intermetallics,2010,18(2):292-297.
[37]Gao Y J,Mo Q F,Chen H N,et al.Atomic bonding and mechanical properties of Al-Li-Zr alloy[J].Mater Sci Eng A,2009,499(1/2):299-303.
[38]占春耀,王为,刘扬邦,等.Zr含量对Al3(ZrxEr1-x)相价电子结构与合金性能的影响[J].稀有金属材料与工程,2011,40(4):650-654.
[39]黄炼,高坤元,文胜平,等.Al3M(M=Ti,Zr,Hf)亚稳相和平衡相的价电子结构分析[J].金属学报,2012,48(4):492-501.
[40]高英俊,陈华宁,韦娜,等.Al-Mg-Si合金中U1和U2相的原子成键与性能[J].中国有色金属学报,2010,20(7):1267-1274.
[41]郭旭涛,李培杰,曾大本.Mg-Y合金的电子理论研究[J].中国稀土学报,2003,21(6):672-676.
[42]贾淑果,卞华康,刘平,等.Cu-Cr合金固溶体的电子理论分析[J].兵器材料科学与工程,2008,31(5):14-16.
[43]苏娟华,姜涛,任凤章,等.Cu Cr Sn Zn合金析出相价电子结构计算与强化机理分析[J].材料热处理学报,2013,34(7):27-30.
[44]李志林,黄钦,吴远启,等.固相合金中的C-Me偏聚理论在陶瓷中的应用[J].中国科学E辑,2007,37(7):890-897.
[45]许育东,刘宁,石敏,等.(Ti Mo WTa VNb)(C,N)多元陶瓷相的价电子结构[J].硅酸盐通报,2005(1):8.
[46]Liu Zhilin,Li Zhilin,Sun Zhenguo.Catalysis mechanism and catalyst design of diamond growth[J].Metall Mater Trans A,1999,30(11):2757-2768.
[47]许斌,宫建红,李丽,等.Fe3C型碳化物与人造金刚石晶面价电子结构分析[J].硅酸盐学报,2006,34(6):656-661.
[48]Li Zhilin,Xu Huibin,Gong Shengkai.Texture formation mechanism of vapor-deposited fcc thin film on polycrystal or amorphous substrate[J].J Phys Chem B,2004(108):15165-15171.
[49]李金平,韩杰才,孟松鹤,等.Hf C+4Ta C固溶体的价电子结构与性能[J].稀有金属材料与工程,2008,37(5):840-843.
[50]静永娟,李晓红,侯金保,等.钛合金蜂窝夹层结构钎焊界面的价电子结构分析[J].焊接学报,2014,35(12):101-104.
[51]尹桂丽,周立岱,林成.微合金钢中第二相粒子在焊接HAZ溶解行为的价电子结构分析[J].辽宁工业大学学报(自然科学版),2014,34(2):124-127.
[52]孟振华,付丽,梅简,等.从三元黄铜矿结构Cu M(M=In,Ga)X2(X=Se,S)到Cu In0.5Ga0.5Se2的价电构、熔点和光电性能的关联性分析[J].中国科学:物理学力学天文学,2013,43(3):275-282.
[2]张瑞林.固体与分子经验电子理论[M].长春:吉林科学技术出版社,1993:1-234.
[3]孟振华,李俊斌,郭永权,等.稀土元素的价电子结构和熔点、结合能的关联性[J].物理学报,2012,61(10):107101.
[4]郑伟涛,张瑞林,余瑞璜.Ag-Au、Au-Cu二元合金形成能和高温相图的研究[J].科学通报,1989,34(9):705-709.
[5]郑伟涛,余瑞璜,张瑞林.Cu-Au二元合金有序-无序相平衡的研究[J].科学通报,1991,38(2):179-183.
[6]吴文霞,郭永权,李安华,等.Nd2Fe14B的价电子结构分析和磁性计算[J].物理学报,2008,57(4):2486-2492.
[7]刘志林.合金价电子结构与成分设计[M].长春:吉林科学技术出版社,2002:1-13.
[8]刘志林,李志林,刘伟东.界面电子结构与界面性能[M].北京:科学出版社,2002:7-17.
[9]刘志林,林成.合金电子结构参数统计值及合金力学性能计算[M].北京:冶金工业出版社,2008:136-141.
[10]Lin Cheng,Liu Zhilin.Statistical values of valence electron structure parameters applied to research on phase transition temperature and eutectoid of titanium alloy[J].Sci China Ser E-Tech,2008,51(11):1867-1880.
[11]Lin C,Zhao Y Q,Yin G L.Calculation of the lattice constant of solids with the use of valence electron structure parameters[J].Comp Mater Sci,2015,97:86-93.
[12]Lin C,Yin G L,Zhao Y Q.Calculation of the cohesive energy of solids with the use of valenceelectron structure parameters[J].Comp Mater Sci,2015,101:168-174.
[13]Liu Zhilin,Li Zhilin,Sun Zhenguo.Electron density of austenite/martensite biphase interface[J].Chinese Sci Bull,1996,41(5):367-374.
[14]Li Zhilin,Liu Zhilin,Liu Weidong.Interface conjunction factors of the second phase particles in alloys and their effects[J].Sci China Ser E,2002,45(2):195-205.
[15]Liu Zhilin,Sun Zhenguo,Li Zhilin.Application of Yu’s theory and Cheng’s theory in alloy research[J].Prog Nat Sci,1998,8(2):134-141.
[16]Liu Zhilin,Dai Tianshi,Yang Shuangliang.Calculation of valence electron structure in L2′-type complex solid solutions[J].Sci China Ser A,1989,32(11):1390-1395.
[17]Liu Zhilin.C-Me segregating theory in solid alloys[J].Chinese Sci Bull,1989,34(23):2006-2010.
[18]Liu Zhilin,Li Zhilin,Sun Zhenguo,et al.Valence electron structure of cast iron and graphitization behavior criterion of elements[J].Sci China Ser A,1995,38(12):1484-1489.
[19]Liu Zhilin,Lin Cheng,Liu Yan,et al.Calculation of the endrolling strength in Q235 strip steel by the alloying electron structure parameters[J].Prog Nat Sci,2005,15(3):252-257.
[20]Liu Zhilin,Lin Cheng,Liu Yan,et al.Calculation of the yield and tensile strength in the alloying non quenched-tempered steel by the electron structure parameters[J].Prog Nat Sci,2005,15(9):832-837.
[21]Liu Zhilin,Lin Cheng,Guo Yangchang.Theoretical calculation of the finishing rolling elongation in alloying nonquenched and tempered steel[J].Prog Nat Sci,2006,16(8):859-867.
[22]Liu Zhilin,Lin Cheng,Guo Yangchang.Theoretical calculation of the impact work in alloying non-quenched and tempered steel[J].Sci China Ser E-Tech,2006,49(3):257-273.
[23]林成,尹桂丽,刘志林,等.高强钛合金抗拉强度的理论计算[J].稀有金属材料与工程,2010,39(7):1189-1194.
[24]林成,赵永庆,刘志林.钛合金成分定量设计方法:中国,ZL200910248943.5[P].2012-04-04.
[25]赵永庆,林成,刘志林,等.一种1 500 MPa级高强钛合金:中国,ZL200910124038.9[P].2012-04-18.
[26]赵永庆,林成,刘志林,等.一种1 600 MPa级高强钛合金:中国,ZL200910124037.4[P].2012-01-18.
[27]孙跃军,杨绍斌,时海芳,等.微观组织特征相的电子结构及疲劳性能[M].北京:冶金工业出版社,2013:90-100.
[28]王云飞,李云凯,孙川,等.钢动静态强度计算的电子理论模型[J].物理学报,2014,63(12):126101.
[29]余瑞璜,张瑞林,郑伟涛,等.渗碳体价电子结构及其性质的分析[J].科学通报,1993,38(7):665-668.
[30]李文,张瑞林,余瑞璜.Ti-Al系金属间化合物的价电子结构分析[J].物理化学学报,1999,15(9):824-829.
[31]刘伟东,刘志林,屈华.合金g-Ti Al价电子结构的计算及其力学性能[J].稀有金属材料与工程,2003,32(11):902-906.
[32]Yin Y S,Wang W X,Shi Z L.Analysis of valence electron structures(VES)of intermetallic Fe3Al compounds[J].Mater Chem Phys,1995,39(3):243-247.
[33]蒋淑英,李世春.Ti-Fe系金属间化合物价电子结构与性能分析[J].稀有金属材料与工程,2011,40(1):36-39.
[34]Lin Cheng,Yin Guili,Liu Zhilin,et al.Analysis of the effect of alloy elements on martensitic transformation in titanium alloy with the use of valence electron structure parameters[J].Mater Chem Phys,2011,125:411-417.
[35]Lin Cheng,Liu Zhilin,Zhao Yongqing.Theoretical researches on phase transformations in metastableβ-titanium alloys[J].Metall Mater Trans A,2009,40A(5):1049-1058.
[36]Ye Yicong,Li Peijing,He Liangju.Valence electron structure analysis of morphologies of Al3Ti and Al3Sc in aluminum alloys[J].Intermetallics,2010,18(2):292-297.
[37]Gao Y J,Mo Q F,Chen H N,et al.Atomic bonding and mechanical properties of Al-Li-Zr alloy[J].Mater Sci Eng A,2009,499(1/2):299-303.
[38]占春耀,王为,刘扬邦,等.Zr含量对Al3(ZrxEr1-x)相价电子结构与合金性能的影响[J].稀有金属材料与工程,2011,40(4):650-654.
[39]黄炼,高坤元,文胜平,等.Al3M(M=Ti,Zr,Hf)亚稳相和平衡相的价电子结构分析[J].金属学报,2012,48(4):492-501.
[40]高英俊,陈华宁,韦娜,等.Al-Mg-Si合金中U1和U2相的原子成键与性能[J].中国有色金属学报,2010,20(7):1267-1274.
[41]郭旭涛,李培杰,曾大本.Mg-Y合金的电子理论研究[J].中国稀土学报,2003,21(6):672-676.
[42]贾淑果,卞华康,刘平,等.Cu-Cr合金固溶体的电子理论分析[J].兵器材料科学与工程,2008,31(5):14-16.
[43]苏娟华,姜涛,任凤章,等.Cu Cr Sn Zn合金析出相价电子结构计算与强化机理分析[J].材料热处理学报,2013,34(7):27-30.
[44]李志林,黄钦,吴远启,等.固相合金中的C-Me偏聚理论在陶瓷中的应用[J].中国科学E辑,2007,37(7):890-897.
[45]许育东,刘宁,石敏,等.(Ti Mo WTa VNb)(C,N)多元陶瓷相的价电子结构[J].硅酸盐通报,2005(1):8.
[46]Liu Zhilin,Li Zhilin,Sun Zhenguo.Catalysis mechanism and catalyst design of diamond growth[J].Metall Mater Trans A,1999,30(11):2757-2768.
[47]许斌,宫建红,李丽,等.Fe3C型碳化物与人造金刚石晶面价电子结构分析[J].硅酸盐学报,2006,34(6):656-661.
[48]Li Zhilin,Xu Huibin,Gong Shengkai.Texture formation mechanism of vapor-deposited fcc thin film on polycrystal or amorphous substrate[J].J Phys Chem B,2004(108):15165-15171.
[49]李金平,韩杰才,孟松鹤,等.Hf C+4Ta C固溶体的价电子结构与性能[J].稀有金属材料与工程,2008,37(5):840-843.
[50]静永娟,李晓红,侯金保,等.钛合金蜂窝夹层结构钎焊界面的价电子结构分析[J].焊接学报,2014,35(12):101-104.
[51]尹桂丽,周立岱,林成.微合金钢中第二相粒子在焊接HAZ溶解行为的价电子结构分析[J].辽宁工业大学学报(自然科学版),2014,34(2):124-127.
[52]孟振华,付丽,梅简,等.从三元黄铜矿结构Cu M(M=In,Ga)X2(X=Se,S)到Cu In0.5Ga0.5Se2的价电构、熔点和光电性能的关联性分析[J].中国科学:物理学力学天文学,2013,43(3):275-282.