全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...
科学通报  2013 

基于CALPHAD方法的摩尔体积建模

DOI: 10.1360/csb2013-58-35-3642, PP. 3642-3646

Keywords: CALPHAD,物理性质,摩尔体积,Debye-Grüneisen,模型,数据库

Full-Text   Cite this paper   Add to My Lib

Abstract:

摩尔体积、密度、热膨胀系数、弹性常数、热导率等是材料的基本物理性质.针对这些物理性质建立的数据库是材料设计基础数据库的重要组成部分.热力学数据库为动力学模拟提供相变驱动力和相平衡数据,同样地,物理性质数据库也可为动力学和组织模拟提供必要的物理参数,如体积、点阵常数、点阵错配度、弹性能和界面能等数据.使用基于相图计算(CALPHAD)方法建立的物理性质数据库结合热力学数据库,可以在计算多元多相材料体系的相平衡、组成相的相分数和相成分以及热力学性质的同时,获得体系中各组成相和体系总体的物理性质.本文详细讨论了从纯物质到多元多相材料体系、从低温到熔点以上、从常压至高压范围描述摩尔体积的各类体积模型的建立方法.

References

[1]  1 Guillermet A F, Gustafson P, Hillert M. The representation of thermodynamic properties at high pressures. J Phys Chem Solids, 1985, 46: 1427-1429
[2]  3 Lu X G, Selleby M, Sundman B. Implementation of a new model for pressure dependence of condensed phases in Thermo-Calc. Calphad-Comput Coupling Ph Diagrams Thermochem, 2005, 29: 49-55
[3]  4 Brosh E, Makov G, Shneck R Z. Application of CALPHAD to high pressures. Calphad-Comput Coupling Ph Diagrams Thermochem, 2007, 31: 173-185
[4]  6 Lu X G, Selleby M, Sundman B. Assessments of molar volume and thermal expansion for selected bcc, fcc and hcp metallic elements. Calphad-Comput Coupling Ph Diagrams Thermochem, 2005, 29: 68-89
[5]  7 Hallstedt B. Molar volumes of Al, Li, Mg and Si. Calphad-Comput Coupling Ph Diagrams Thermochem, 2007, 31: 292-302
[6]  10 Guillermet A F. Critical evaluation of the thermodynamic properties of cobalt. Int J Thermophys, 1987, 8: 481-510
[7]  12 Kudielka-Artner E, Argent B B. Magnetic and other properties of some binary palladium alloys. Proc Phys Soc London, 1962, 80: 1143-1148
[8]  13 Catterall J A, Barker S M. Resistivities and lattice parameters of some palladium and niobium alloys. Plansee Semin Proc, 1964, 577-586
[9]  16 Gustafson P. An evaluation of the thermodynamic properties and the P, T phase diagram of carbon. Carbon, 1986, 24: 169-176
[10]  18 Guillermet A F. Critical evaluation of the thermodynamic properties of molybdenum. Int J Thermophys, 1985, 6: 367-393
[11]  19 Gustafson P. Evaluation of the thermodynamic properties of tungsten. Int J Thermophys, 1985, 6: 395-409
[12]  21 Jacobs M H G, Oonk H A J. A new equation of state based on Grover, Getting and Kennedy's empirical relation between volume and bulk modulus. The high-pressure thermodynamics of MgO. Phys Chem Chem Phys, 2000, 2: 2641-2646
[13]  22 Lu X G, Selleby M, Sundman B. Theoretical modeling of molar volume and thermal expansion. Acta Mater, 2005, 53: 2259-2272
[14]  2 Jacobs M H G, Oonk H A J. A realistic equation of state for solids. The high-pressure and high-temperature thermodynamic properties of MgO. Calphad-Comput Coupling Ph Diagrams Thermochem, 2000, 24: 133-147
[15]  5 Hallstedt B, Dupin N, Hillert M, et al. Thermodynamic models for crystalline phases. Composition dependent models for volume, bulk modulus and thermal expansion. Calphad-Comput Coupling Ph Diagrams Thermochem, 2007, 31: 28-37
[16]  8 Inden G. Computer calculation of the free energy contributions due to chemical and/or magnetic ordering. In: Procceedings of Calphad V. Düsseldorf: Max-Planck-Institute, 1976. 1-13
[17]  9 Hillert M, Jarl M. A model for alloying in ferromagnetic metals. Calphad-Comput Coupling Ph Diagrams Thermochem, 1978, 2: 227-238
[18]  11 Raub E, Engel M. Alloys of zirconium with copper, silver and gold. Z Metallkd, 1948, 39: 172-177
[19]  14 Norman M, Harris I R. A study of some alpha palladium-scandium, -zirconium and -gadolinium alloys. J Less-Comm Met, 1969, 18: 333-345
[20]  15 Murnaghan F D. The compressibility of media under extreme pressures. Proc Natl Acad Sci USA, 1944, 30: 244-247
[21]  17 Guillermet A F, Gustafson P. An assessment of the thermodynamic properties and the (P,T) phase diagram of iron. High Temp-High Press, 1985, 16: 591-610
[22]  20 Grover R, Getting I C, Kennedy G C. Simple compressibility relation for solids. Phys Rev B, 1973, 7: 567-571
[23]  23 Lu X G, Selleby M, Sundman B. Calculations of thermophysical properties of cubic carbides and nitrides using the Debye-Grüneisen model. Acta Mater, 2007, 55: 1215-1226
[24]  24 Lu X G, Chen Q. A CALPHAD Helmholtz energy approach to calculate thermodynamic and thermophysical properties of fcc Cu. Philos Mag, 2009, 89: 2167-2194

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133