Computer simulation of crystallization kinetics with non-Poisson distributed nuclei

The influence of non-uniform distribution of nuclei on crystallization kinetics of amorphous materials is investigated. This case cannot be described by the well-known Johnson-Mehl-Avrami (JMA) equation, which is only valid under the assumption of a spatially homogeneous nucleation probability. The results of computer simulations of crystallization kinetics with nuclei distributed according to a cluster and a hardcore distribution are compared with JMA kinetics. The effects of the different distributions on the so-called Avrami exponent $n$ are shown. Furthermore, we calculate the small-angle scattering curves of the simulated structures which can be used to distinguish experimentally between the three nucleation models under consideration.Comment: 14 pages including 7 postscript figures, uses epsf.sty and ioplppt.st

Phase-field approach to polycrystalline solidification including heterogeneous and homogeneous nucleation

Advanced phase-field techniques have been applied to address various aspects of polycrystalline solidification including different modes of crystal nucleation. The height of the nucleation barrier has been determined by solving the appropriate Euler-Lagrange equations. The examples shown include the comparison of various models of homogeneous crystal nucleation with atomistic simulations for the single component hard-sphere fluid. Extending previous work for pure systems (Gránásy L, Pusztai T, Saylor D and Warren J A 2007 Phys. Rev. Lett. 98 art no 035703), heterogeneous nucleation in unary and binary systems is described via introducing boundary conditions that realize the desired contact angle. A quaternion representation of crystallographic orientation of the individual particles (outlined in Pusztai T, Bortel G and Gránásy L 2005 Europhys. Lett. 71 131) has been applied for modeling a broad variety of polycrystalline structures including crystal sheaves, spherulites and those built of crystals with dendritic, cubic, rhombododecahedral, truncated octahedral growth morphologies. Finally, we present illustrative results for dendritic polycrystalline solidification obtained using an atomistic phase-field model

Kolmogorov–Johnson–Mehl–Avrami kinetics for non-isothermal phase transformations ruled by diffusional growth

Abstract We report on the functional form of the rate of the transformed volume fraction in non-isothermal phase transitions occurring by nucleation and diffusional growth. The microscopic growth rate is computed by solving the diffusion problem for time-dependent diffusion coefficient. The growth law is further employed in the Kolmogorov– Johnson–Mehl–Avrami (KJMA) theory for describing the time dependence of the transformed volume at constant heating rate. It is demonstrated that the transformation rate separates in the product of volume fraction and actual temperature functions. In the framework of the KJMA approach this factorization is exact. It is also shown that for real systems (due to the high values of the reduced activation energies for nucleation and growth), the kinetics is in excellent agreement with the stretched exponential function appropriate for isothermal transformations