ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Atomic mobilities, zero-flux planes and flux reversals in fcc Cu–Fe–Ni alloys

Y. Liu, L. Zhang, Y. Du, G. Sheng, J. Wang, D. Liang.

International Journal of Materials Research, Elsevier B.V., 35, 376-383, (2011)

Based on the thermodynamic description, the atomic mobilities of Cu, Fe and Ni are inversely parameterized from the experimental data on tracer diffusion and interdiffusion. The quality of atomic mobilities obtained in the present work has been verified through extensive comparisons between the calculated and measured tracer diffusion coefficients, interdiffusion coefficients, concentration profiles and diffusion paths in ternary Cu–Fe–Ni alloys. With such thermodynamic and kinetic descriptions of fcc Cu–Fe–Ni alloys, it is convenient to computationally study the presence and evolution of zero-flux planes (ZPFs) with respect to the lattice-fixed frame of reference as well as the number-fixed frame of reference, the results of which shed light on novel Cu-based and Fe-based alloy design for industry.

Keyword(s): diffusion; mability; fcc cu-fe-ni alloys; calphad
DOI: 10.1016/j.calphad.2011.04.006
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