阐述了集团变分法(CVM)配置熵近似的特点.概括介绍了CVM在近年来的发展与应用,包括CVM与相图计算CALPHAD方法相结合描述多元系中的短程和长程有序;CVM的配置熵与第一性原理的形成焓计算相结合评估相平衡;CVM与路径概率方法相结合描述非平衡过程;以及连续位移-CVM处理具有晶格畸变或热振动体系的相稳定性.阐明CVM在计算材料学领域越来越重要的作用.
参考文献
| [1] | Inden G;Schon CG .Thermodynamic self-consistency issues related to the Cluster Variation Method: The case of the BCC Cr-Fe (Chromium-Iron) system[J].Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,2008(4):661-668. |
| [2] | Kikuchi R .A theory of cooperative phenomena[J].Physical Review,1951,81:988-1003. |
| [3] | 蒋敏;郝士明 .二元固溶体混合熵的集团变分法研究[J].科学通撤,1993,38:471-474. |
| [4] | 郝士明;蒋敏;刘兴军 .二元系相平衡巨势的几何分析[J].材料科学进展,1992,6:369-373. |
| [5] | Kikuchi P;van Baal C M .Phase diagrams of FCC and BCC ordered alloys[J].Scripta Metallurgica,1974,8:425-429. |
| [6] | Mohri T;Sanchez J M;de Fontaine D .Overview no.43:Binary ordering prototype phase diagrams in the cluster variation approximation[J].ACTA METALLURGICA,1985,33:1171-1185. |
| [7] | Ackermann H;Inden G;Kikuchi R .Tetrahedron approximation of the cluster variation method for b.c.c.alloys[J].Acta Metallurgica,1989,37:1-7. |
| [8] | Saunders N;Miodownik A P;P,.W.Cahn.CALPHAD,Calculation of phase diagrams,pergamon materials Series[M].Oxford:Pergamon Press,1998 |
| [9] | Cacciamani G;Chang YA;Grimvall G;Franke P;Kaufman L;Miodownik P;Sanchez JM;Schalin M;Sigli C;ROYAL INST TECHNOL S-10044 STOCKHOLM SWEDEN. .Workshop on thermodynamic modelling, of solutions and alloys - Schloss Ringberg, March 10-16, 1996 - Group 3: Order-disorder phase diagrams[J].Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,1997(2):219-246. |
| [10] | Sigli C .Calculation of phase -equilibrium in Al-Li alloys[J].Acta Metallurgica,1986,34:1021-1028. |
| [11] | Sanchez J M;Barefoot J R;Jarrett R N et al.Modeling of γ/γ' phase equilibrium in the nickel-aluminum system[J].Acta Metallurgica,1984,32:1519-1525. |
| [12] | Colinet C.;Zdziobek A.A. .Alpha/Gamma Equilibria in the Fe-Co Phase Diagram[J].JOM,2000(7):26-28. |
| [13] | Antoni-Zdziobek A;Colinet C .CVM calculatiom of phase equilibria in the Fe -Cu -Co system including both chemical and magnetic interactions[J].Scandinavian Journal of Metallurgy,2001,30:265-2729. |
| [14] | Colinet C .Applications of the cluster variation method to empirical phase diagram calculations[J].CALPHAD-Computer Coupling of Phase Diagrams and Thermochemistry,2001,25:607-623. |
| [15] | Eleno L;Balun J;Inden G et al.Phase equilibria in the Fe-Rh-Ti system Ⅱ.CVM calculations[J].INTERMETALLICS,2007,15:1248-1256. |
| [16] | Ikuo OHNUMA;Toshiyuki GENDO;Ryosuke KAINUMA .Phase Equilibria and Thermodynamic Evaluation Approximating Short-range Ordering Energy in the Fe-Rh Binary System[J].ISIJ International,2009(8):1212-1219. |
| [17] | Eleno L T F;Schon C G;Balun J et al.Experimental study and cluster vatiation modeling of the A2/B2 equilibria at the titanium-rich side of the Ti-Fe system[J].Zeitschrift fur Metallkunde,2004,95:464-468. |
| [18] | Jozef Balun;Luiz Eleno;Gerhard Inden .Phase equilibria in the Fe-Rh-Ti system I. Experimental results[J].Intermetallics,2007(9):1237-1247. |
| [19] | Ying Chen;Shuichi Iwata;Tetsuo Mohri .First-principles calculation of phase equilibria and phase separation of the Fe-Ni alloy system[J].are Metals,2006(5):437-440. |
| [20] | Tetsuo Mohri;Daisuke Hamajima;Ying Chen .Deviation of congruent composition in Fe-Pd system[J].are Metals,2006(5):393-398. |
| [21] | Tetsuo Mohri;Ying Chen;Yu Jufuku .First-principles calculation of L10-disorder phase equilibria for Fe-Ni system[J].Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,2009(1):244-249. |
| [22] | Shang S;Bottger A J .A combined cluster variation method and ab initio approach to the γ -Fe[N]/γ-Fe4N1-x phase eqnilibrium[J].ACTA MATERIALIA,2005,53:255-264. |
| [23] | Pablo Guillermo Gonzales-Ormeno;Helena Maria Petrilli;Claudio Geraldo Schon .Ab Initio Calculation of the bcc Fe-Al Phase Diagram Including Magnetic Interactions[J].Scripta materialia,2006(7):1271-1276. |
| [24] | Kikuchi R .[J].Prog Theor Phys Kyoto Suppl,1966,35:1. |
| [25] | Mohri T .Kinetic path for a relaxation process of an f.c.c.disordered phase[J].Acta Metallurgica,1990,38:2455-2460. |
| [26] | Mohri T;Nakahara T;Takizawa S et al.Synthetic approach to alloy thermodynamics and kinetics by cluster variation method and path probability method[J].Journal of Alloys and Compounds,1995,220:1-7. |
| [27] | Mohri T;Oh C S;Takizawa S et al.Theoretical investigation of the phase stability of intermetallic compounds by CVM and PPM[J].Intermetallics,1996,4:S3-S10. |
| [28] | Ni J.;Gu BL. .The metastable phase diagram and the kinetics of transient ordered states in a ternary system[J].Journal of Physics. Condensed Matter,1998(16):3523-3534. |
| [29] | Mohri T;Kobayashi Y .Kinetics of glass transition simuhted by path probability method[J].Materials Transactions,2005,46:2811-2816. |
| [30] | Tetsuo Mohri;Yoshitaka Kobayashi .Theoretical Study of Glass Transition Based on Cluster Variation Method[J].Materials Science Forum,2007(3):2425-2430. |
| [31] | Kikuchi R;Beldjerma A .Continuous displacement of "lattice" atoms[J].Journal of Physics A,1992,182:617-634. |
| [32] | Kikuchi R .Space is continuous -continuous -displacement treatment of phase-separating diagrams[J].Journal of Phase Equilibria,1998,19:412-421. |
| [33] | Masuda-Jindo K.;Kikuchi R. .Application of continuous displacement treatment of CVM to atomic structure of solid surface[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,1998(2/3):160-172. |
| [34] | Kikuchi R;Masuda-Jindo K .Calculation of alloy phase diagrams by continuous cluster variation method[J].Computational Materials Science,1999(1/4):295-310. |
| [35] | Kikuchi R.;Masuda-Jindo K. .Cluster Variation Method in the computational materials science[J].Calphad: Computer Coupling of Phase Diagrams and Thermochemistry,2002(1):33-54. |
| [36] | Mohri T .Theoretical investigation of phase equilibria by the continuous disphcement cluster variation method[J].Inter J Mater,2009,100:101-107. |
| [37] | Tetsuo Mohri .Thermal Expansion Calculated by Continuous Displacement Cluster Variation Method[J].Materials transactions,2008(11):2515-2520. |
| [38] | Mohri T;Morita T;Kiyokane N et al.Theoretical investigation of lattice thermal vibration effects on phase equlibtia within cluster variation method[J].J Phase Eqilibria and Diffusion,2009,30:553-558. |
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