Crystal Growth Simulations To Establish Physically Relevant Kinetic Parameters from the Empirical Kolmogorov-Johnson-Mehl-Avrami Model

Journal Article · Wed Dec 04 23:00:00 EST 2013 · Chemistry of Materials

DOI:https://doi.org/10.1021/cm402751x· OSTI ID:1104556

Dill, Eric D.; Folmer, Jacob C.W.; Martin, James D. ^[1]

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1. NCSU

A series of simulations was performed to enable interpretation of the material and physical significance of the parameters defined in the Kolmogorov, Johnson and Mehl, and Avrami (KJMA) rate expression commonly used to describe phase boundary controlled reactions of condensed matter. The parameters k, n, and t₀ are shown to be highly correlated, which if unaccounted for seriously challenge mechanistic interpretation. It is demonstrated that rate measurements exhibit an intrinsic uncertainty without precise knowledge of the location and orientation of nucleation with respect to the free volume into which it grows. More significantly, it is demonstrated that the KJMA rate constant k is highly dependent on sample size. However, under the simulated conditions of slow nucleation relative to crystal growth, sample volume and sample anisotropy correction affords a means to eliminate the experimental condition dependence of the KJMA rate constant, k, producing the material-specific parameter, the velocity of the phase boundary, v_pb.

• Research Organization: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
• Sponsoring Organization: NSF
• OSTI ID: 1104556
• Journal Information: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: (20) ; 10, 2013 Vol. 25; ISSN 0897-4756
• Publisher: American Chemical Society (ACS)
• Country of Publication: United States
• Language: ENGLISH