以系统科学哲学为指导,以Au-Cu合金系为实例,介绍了以下内容:合金基因、合金基因全息信息传输的Gibbs能函数以及AuCuI( Cu4AuA8 A )化合物无序化的平衡和亚平衡传输方式,Au3Cu、AuCu和AuCu3亚格子系统的平衡全息网络相图(HNP);描述组元—成分—结构—性能—温度之间的关系;预测设计合金信息的蓝图:Au-Cu合金系的平衡和亚平衡HNP图。实现“网络化、信息化和智能化设计与研发先进合金”的路径规程是“基本组元合金系统—合金基因序列—亚格子合金系统的平衡HNP图—合金系的平衡和亚平衡HNP图—合金基因工程—合金系统全息知识与数据库”。实施此路径规程的基地称之为“全息合金定位设计与研发系统(HAPDS)”。
Taking Au-Cu system as an example and being guided by systematoic science philosophy, the following contents are introduced: the alloy gene (AG) sequences and Gibbs energy transmission function of AG-holographic information; equilibrium and subequilibrium transmission models on disordering AuCuI( Cu4AuA8 A ) compound; the equilibrium holographic network phase diagrams (HNP) of Au3Cu-, AuCu- and AuCu3-type sublattice systems. The buleprints to predicate holographic information for designing advanced alloys are the equilibrium and subequilibrium HNP-diagrams of Au-Cu system, which describe the relationships among component, composition, structure, properties and temperature. The road algorithms to realize network, information and intelligence designing advanced alloys are that“basic component system—AG-sequences—equilibrium HNP-diagrams of sublattice systems—equilibrium and subequilibrium HNP-diagrams of alloy system—AG-engineering—holographic knowledge and database”, which is called as the holographic alloy positioning design system (HAPDS).
参考文献
[1] | CAHN R W;HAASEN P.Physical metallurgy[M].Elsevier Science Amsterdam,1996:1-46. |
[2] | OSTP .Materials genome initiative for global competitiveness[R].Washington D C:Office of Science and Technology Policy,2011. |
[3] | 谢佑卿.金属材料系统科学[M].长沙:中南工业大学出版社,1998 |
[4] | XIE You-qing.Systematic Science of Alloys[M].Changsha:Central South University Press,2012 |
[5] | XIE You-qing;LI Xiao-bo;LIU Xin-bi;NIE Yao-zhuang, PENG Hong-jian .Alloy gene Gibbs energy partition function and equilibrium holographic network phase diagrams of AuCu-type sublattice system[J].International Journal of Communications Network and System Sciences,2013,12(06):415-442. |
[6] | 谢佑卿,彭红建,刘心笔,李小波,聂耀庄.AuCuI(Cu4AuA8A)化合物无序化路径跟踪的原子移动新机制[J].中国有色金属学报(英文版),2014(10):3221-3256. |
[7] | 谢佑卿,李小波,刘心笔,聂耀庄,彭红建.AuCu3-亚格子系统的合金基因Gibbs能配分函数和平衡全息网络相图[J].中国有色金属学报(英文版),2014(11):3585-3610. |
[8] | 谢佑卿,聂耀庄,李小波,彭红建,刘心笔.Au3Cu-亚格子系统的合金基因Gibbs能配分函数和平衡全息网络相图[J].中国有色金属学报(英文版),2015(01):211-240. |
[9] | 谢佑卿,刘心笔,李小波,彭红建,聂耀庄.全息合金定位设计系统和Au-Cu系的全息网格相图[J].中国有色金属学报(英文版),2015(03):885-906. |
[10] | SLATER J C .Electronic structure of alloys[J].Journal of Applied Physics,1937,8(06):385-396. |
[11] | ELLIS D E;AVERRILL F W .Electronic structure of FeCl4 anions in the Hartree-Fock-Slater model[J].Journal of Chemical Physics,1974,60(08):2856-2864. |
[12] | BAERENDS E J;ELLIS D E;ROS P .Self-consistent molecular Hartree-Fock-Slater calculations. I. The computational procedure[J].CHEMICAL PHYSICS,1973,2(01):41-51. |
[13] | KIKUCHI R .A theory of cooperative phenomemena[J].Physical Review,1951,81(06):988-1003. |
[14] | KIKUCHI R;de FONTAINE D;MURAKAMI M;NAKAMURA T .Ternary phase diagram calculations-II examples of clustering and ordering systems[J].ACTA METALLURGICA,1997,25(02):207-219. |
[15] | ASTA M;de FONTAINE D .First-principles study of phase stability of Ti-Al intermetallic compounds[J].Journal of Materials Research,1993,8(10):2554-2568. |
[16] | OATES W A;ZHANG F;CHEN S L;CHANG Y A .Improved cluster-site approximation for the entropy of mixing in multicomponent solid solutions[J].Physical Review B,1999,59(17):11221-11225. |
[17] | OZOLIN?V;WOLVERTON C;ZUNGER A .Cu-Au,Ag-Au,Cu-Ag and Ni-Au Intermetallics:First-principles study of temperature-composition phase diagrams and structures[J].Physical Review B,1998,57(12):6427-6443. |
[18] | BRAGG W L;F R S;WILLIAMS E J .The effect of thermal agitation on atomic arrangement in alloys[J].Proceedings of the Royal of Society A,1934,145(02):699-730. |
[19] | BRAGG W L;F R S;WILLIAMS E J .The effect of thermal agitation on atomic arrangement in alloys II[J].Proceedings of the Royal of Society A,1935,51(02):540-566. |
[20] | ORIANI R A .Thermodynamics of order alloy. II. The gold-copper system[J].Acta Metall,1954,2(03):608-615. |
[21] | RHINES F N;BOND W E;RUMMEL R A .Constitution of order alloys of the system Copper-Gold[J].Trans Amer Soc Met,1955,47(02):578-597. |
[22] | KAUFMAN L;BERNTEIN H.Computer calculation of phase diagrams[M].New York:Academic Press,Inc,1970:225. |
[23] | Sundman B.;Oates WA.;Fries SG. .A thermodynamic assessment of the Au-Cu system[J].Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,1998(3):335-354. |
[24] | SUNDMAN B;FRIES S G;OATES W A .A calphad assessment of the Au-Cu system using the cluster variatiation method[J].ZEITSCHRIFT FUR METALLKUNDE,1999,90(05):267-273. |
[25] | Mats Hillert .The compound energy formalism[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,2001(2):161-176. |
[26] | W. A. Oates .Configurational Entropies of Mixing in Solid Alloys[J].Journal of Phase Equilibria and Diffusion,2007(1):79-89. |
[27] | 谢佑卿,聂耀庄,李小波,刘心笔,彭红建,李艳芬.FP-SSA框架中Au3Cu型有序合金相的特征原子势能配分函数[J].中国有色金属学报,2011(10):2489-2501. |
[28] | 刘梓葵.关于材料基因组的基本观点及展望[J].科学通报,2013(35):3618-3622. |
[29] | KAUFMAN L;?GREN J .First and second generation-birth of the materials genome[J].Scripta Materialia,2014,70(01):3-6. |
[30] | 赵继成.材料基因组计划简介[J].自然杂志,2014(02):89-104. |
[31] | 谢佑卿;马柳莺 .广义Vegard定律和广义余氏定理[J].中南矿冶学院学报,1985,16(03):1-10. |
[32] | XIE You-qing;PENG Kun;LIU Xin-bi .Influences of x Ti/x Al atomic states,lattice constants and potential-energy planes of ordered FCC TiAl type alloys[J].PHYSICA B,2004,344(1/4):5-20. |
[33] | XIE You-qing;LIU Xin-bi;PENG Kun .Atomic state,potential energies,volumes,stability and brittleness of ordered FCC TiAl3 type alloys[J].PHYSICA B,2004,353(1/2):15-33. |
[34] | XIE You-qing;PENG Hong-jian;LIU Xin-bi;PENG Kun .Atomic state,potential energies,volumes,stability and brittleness of ordered FCC Ti3Al type alloys[J].PHYSICA B,2005,362(1/4):1-17. |
[35] | XIE You-qing;TAO Hui-jin;PENG Hong-jian;LIU Xin-bi PENG Kun .Atomic state,potential energies,volumes,stability and brittleness of ordered FCC TiAl2 type alloys[J].PHYSICA B,2005,366(1/4):17-37. |
[36] | XIE You-qing,LIU Xin-bi,LI Xiao-bo,PENG Hong-jian,NIE Yao-zhuang.Potential energies of characteristic atoms on basis of experimental heats of formation of AuCu and AuCu_3 compounds (Ⅰ)[J].中国有色金属学报(英文版),2009(05):1243-1256. |
[37] | XIE You-qing,LIU Xin-bi,LI Xiao-bo,PENG Hong-jian,NIE Yao-zhuang.Volume sequences of characteristic atoms separated from experimental volumes of AuCu and AuCu_3 compounds[J].中国有色金属学报(英文版),2009(06):1599-1617. |
[38] | XIE You-qing;NIE Yao-zhuang;LIU Xin-bi;LI Xiao-bo, PENG Hong-jian, LI Yan-fen.Potential energies of characteristic atoms separated from first-principles calculated heats of formation of AuCu and AuCu 3 compounds[A].Changsha:Central South University Press,2012:405-427. |
[39] | XIE You-qing;NIE Yao-zhuang;LIU Xin-bi;LI Xiao-bo, PENG Hong-jian, LI Yan-fen.Volumes of characteristic atoms separated from first-principles calculated volumes of L10-AuCu and L12-AuCu 3 compounds[A].Changsha:Central South University Press,2012:428-460. |
[40] | 谢佑卿;马柳莺 .晶体价电子结构的理论晶格参量[J].中南矿冶学院学报,1985,16(01):1-10. |
[41] | XIE You-qing .A new potential function with many-atom interactions in solid[J].Science in China(Series E),1993,36(01):90-99. |
[42] | XIE You-qing;ZHANG Xiao-dong;ZHAO Li-ying;MA Xiu-ling .Electronic structure and properties of Cu metal[J].Science in China(Series E),1993,36(04):487-496. |
[43] | XIE You-qing .Electronic structure and properties of pure iron[J].Acta Metal Mater,1994,42(11):3705-3715. |
[44] | 谢佑卿.Au-Ni合金中组元的平均原子体积和偏摩尔体积的关系[J].中国有色金属学报(英文版),2011(08):1801-1807. |
[45] | XIE Youqing;ZHANG Xiaodong;CHEN Jiayan .Electronic structure and properties of pure cobalt[J].Science in China.Series E.Technological sciences,1996(4):394-403. |
[46] | XIE You-qing;Lü Man-shan;ZHANG Xiao-dong;ZHAO Li-ying .Electronic structure and properties of Ni metal[J].Science in China(Series A),1993,36(04):495-503. |
[47] | XIE YouQing,LIUXinBi,PENG HongJian,NIE YaoZhuang,LI XiaoBo,LI YanFen.Characteristic atom arranging crystallogphy of alloy phases for Au-Cu system[J].中国科学:技术科学(英文版),2011(06):1560-1567. |
[48] | 谢佑卿,李艳芬,刘心笔,李晓波,彭红建,聂耀庄.以无序合金的实验数据为基础的Au3Cu,AuCu3,AuCuⅠ和AuCuⅡ的特征原子占据图[J].中国有色金属学报(英文版),2011(05):1092-1104. |
[49] | XIE You-qing;MA Liu-ying;ZHANG Xiao-dong;ZOU Ping ZHAO Li-ying .Microstructure and properties of Cu-Ni alloys[J].Science in China(Series A),1993,36(05):612-623. |
[50] | LUPIS CHP.Chemical thermodynamics of materials[M].Amsterdam:North-Holland,1983:438-469. |
[51] | LUPIS CHP;ELLIOTT J F .Prediction of enthalpy and entropy interaction coefficients by the"central atoms”theory[J].ACTA METALLURGICA,1967,15(02):265-276. |
[52] | 陆学善;梁敬魁 .铜金二元系中超结构的形成与点阵间隔的变迁[J].物理学报,1966,22(06):669-696. |
[53] | LU Hsueh-shan;LIANG Ching-kwei .The existence of the superlattice CuAu 3 in the Cu-Au system[J].KEXUE TONGBAO,1966,17(09):395-396. |
[54] | LU Hsueh-shan;LIANG Ching-kwei .Experimental evidence of order-disorder transitions as of the second degree[J].KEXUE TONGBAO,1966,17(10):441-443. |
[55] | SUTCLIFFE C H;JAUMOT F E Jr .Order-disorder in Au-Cu alloy. I. Short-range order in an alloy containing atomic percent Au[J].ACTA METALLURGICA,1953,1(02):725-730. |
[56] | JAUMOT F E Jr;SUTCLIFFE C H .Order-disorder in Au-Cu alloy. II. The nature of the order-disorder transformation and long-range order[J].ACTA METALLURGICA,1954,2(02):63-74. |
[57] | SCOTT R E .New Complex phase in the copper-gold system[J].Journal of Applied Physics,1960,31(12):2112-2117. |
[58] | H. Lang;H. Uzawa .L1_2-long-range order in Cu_3Au: kinetics and equilibrium as studied by residual resistivity[J].Intermetallics,2001(1):9-24. |
[59] | KEATING D T;WARREN B E .Long-range order in beta-brass and Cu3Au[J].Journal of Applied Physics,1954,22(03):286-290. |
[60] | BUTLER B D;COHEN J B .The structure of Cu 3 Au above the critical temperature[J].Journal of Applied Physics,1989,65(06):2214-2219. |
[61] | 刘大椿.科学活动论[M].北京:人民出版社,1985:198-204. |
[62] | Dunham,I;Shimizu,N;Roe,BA;Chissoe,S;Hunt,AR;Collins,JE;Bruskiewich,R;Beare,DM;Clamp,M;Smink,LJ;Ainscough,R;Almeida,JP;Babbage,A;Bagguley,C;Bailey,J;Barlow,K;Bates,KN;Beasley,O;Bird,CP;Blakey,S;Bridgeman,AM;Buck,D;Burgess,J;Burrill,WD;O'Brien,KP;et,al .The DNA sequence of human chromosome 22 (see comments)[J].Nature,1999(6761):489-495. |
[63] | Francis S. Collins;Ari Patrinos;Elke Jordan;Aravinda Chakravarti, Raymond Gesteland, Le Roy Walters .New Goals for the U.S. Human genome Project:1988~2003[J].SCIENCE,1998,10(282):682-689. |
[64] | Genome Sequence Database[OL].http://www.ncbi.nim.gov/genome/seq/ |
[65] | W. Cao;Y.A. Chang;J. Zhu .Thermodynamic modeling of the Cu-Ag-Au system using the cluster/site approximation[J].Intermetallics,2007(11):1438-1446. |
[66] | WEI S-H;MBAYE A A;FERRIRA L G;ALEX Zunger .First-principles calculations of the phase diagrams of noble metals:Cu-Au,Cu-Ag and Ag-Au[J].Physical Review B:Condensed Matter,1987,36(20):4163-4185. |
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