Development of a computational tool for materials design

Abstract

An integrated modeling tool coupling thermodynamic calculation and kinetic simulation of multicomponent alloys is developed under the framework of integrated computational materials engineering. On the basis of Pandat™ software for multicomponent phase diagram calculation, the new tool is designed in an integrated workspace and is targeted to understand the composition–processing–structure–property relationships of multicomponent systems. In particular, the phase diagram calculation module is used to understand the phase stability under the given conditions. The calculated phase equilibrium information, such as phase composition and chemical driving force, provides input for the kinetic simulation. In this paper, the design of the modeling tool will be presented and the calculation examples from the different modules will also be demonstrated.

Keywords

Phase diagram / Materials design / Ni alloy / Ti alloy / Diffusion simulation / Precipitation simulation

References

[1] Allison J, Backman D, Christodoulou L. Integrated computational materials engineering: a new paradigm for the global materials profession. J Manag, 2006, 11: 25-27.

[2] Kaufman L, Bernstein H. Computer calculation of phase diagrams, 1970, New York: Academic Press

[3] Saunders N, Miodownik AP. Cahn RW. CALPHAD: a comprehensive guide. Pergamon materials series: V1, 1998, Oxford: Elsevier

[4] Chang YA, Chen SL, Zhang F, et al. Phase diagram calculation: past, present and future. Prog Mater Sci, 2004, 49: 313-345.

[5] Castro R, Seraphin L. Mémoiresscientifiques de la revue de métallurgie. Mem Sci Rev Met, 1966, 63: 1025-1058.

[6] Kao YF, Chen SK, Chen TJ, et al. Electrical, magnetic, and hall properties of Al _xCoCrFeNi high-entropy alloys. J Alloys Compd, 2011, 509(5): 1607-1614.

[7] Nesbitt JA, Heckel RW. Interdiffusion in Ni-Rich, Ni-Cr-Al alloys at 1000 °C and 1200 °C : part I. Diffusion paths and microstructures. Metall Trans A, 1987, 18(12): 2061-2073.

[8] Gleeson B, Wang W, Hayashi S, et al. Effects of platinum on the interdiffusion and oxidation behavior of Ni-Al-based alloys. Mater Sci Forum, 2004, 461–464: 213-222.

[9] Sudbrack CK (2004) Decomposition behavior in model Ni-Al-Cr-X superalloys: temporal evolution and compositional pathways on a nanoscale. Dissertation, Northwestern University, Chicago

[10] Mao J (2002) Gamma prime precipitation modeling and strength responses in powder metallurgy superalloys. Dissertation, West Virginia University, Morgantown