Coupled phase-field and phase-field crystal studies to bridge the atomic to micro-scale in heterogenous nucleation
Final Report Abstract
The main goal of this project was to contribute to a more comprehensive understanding of the kinetics of heterogeneous nucleation and successive initial microstructure evolution as they are determined jointly by mechanisms at the atomic scale and long range contributions as well as the question, to what detail the mechanisms that can be identified in colloids truly carry over to metallic alloy systems. To that end a combined phase-field crystal-phase-field approach has been developed to investigate these issues. It is employed to derive new scaling relations between the system's driving force, the nucleation rate, the mismatch between the nucleating phase and related contact angles in close cooperation with the other theoretical groups of the SPP1296. In the final phase of the priority program the focus was on the technical development and application of the model to study fundamental concepts of nucleation kinetics beyond classical nucleation theories.
Publications
- An anisotropic phase-field crystal model for heterogeneous nucleation of ellipsoidal colloids, J. Phys.: Condens. Matter 21, 464110 (2009)
R. Prieler, J. Hubert, D. Li, B. Verleye, R. Haberkern, H. Emmerich
- Effect of noise-induced nucleation on grain size distribution studied via the phase-field crystal method, J. Phys.: Condens. Matter 21, 464108 (2009)
J. Hubert, M. Chen, H. Emmerich
- Heterogeneous Nucleation and Microstructure Formation: Steps towards a system- and scale-bridging understanding, J. Phys.: Condens. Matter 21, 460301 (2009)
H. Emmerich
- Morphology-dependent crossover effects in heterogeneous nucleation of peritectic materials studied via the phase-field method for Al-Ni, J. Phys.: Condens. Matter 21 No 46, 464105 (2009)
R. Siquieri, H. Emmerich
- Nucleation and successive microstructure evolution: simulation approaches for a comprehensive picture from the atomic to the microscale, Transactions of the Indian Institute of Metals, Springer India, Vol. 62, No. 4-5 (2009)
R. Prieler, D. Li, H. Emmerich
- Phase-field modelling for metals and colloids and nucleation therein: an overview, J. Phys.: Condens. Matter 21, 464103 (2009)
H. Emmerich
- Phase-field simulation of solidifying microstructure in the presence of a convective field, Steel Research 1, 9 (2009)
R. Siquieri, H. Emmerich
- Nucleation and successive microstructure evolution via phase-field and phase-field crystal method, J. Cryst. Growth 312, 1434-1436 (2010)
R. Prieler, D. Li, H. Emmerich
- DDFT calibration and investigation of an anisotropic phase-field crystal model, J. Phys.: Condens. Matter 23, 265005 (2011)
M. A. Choudhary, D. Li, H. Emmerich, H. Löwen
- Phase-field investigation of microstructure formation under convection, Phil. Mag. 91 44 (2011)
R. Siquieri, H. Emmerich
- Phase-field crystal modeling of anisotropic material systems of arbitrary Poisson's ratio, Phil. Mag. Lett. 92 (9), 451-458 (2012)
M. A. Choudhary, J. Kundin, H. Emmerich
(See online at https://doi.org/10.1080/09500839.2012.686173) - Numerical study of the liquid-solid interface properties for binary alloys using phase-field crystal approach, MRS Proceedings 1535, mmm12-a-0071 (2013)
M. A. Choudhary, J. Kundin, H. Emmerich
- Bridging the phase-field and phase-field crystal approaches for anisotropic material systems, Eur. Phys. J. Special Topics 223, 363-372 (2014)
J. Kundin, M. A. Choudhary, H. Emmerich
(See online at https://doi.org/10.1140/epjst/e2014-02096-y) - Misfit dislocation nucleation during heteroepitaxial growth. Comp. Mater. Sci. 83, 481-487 (2014)
M. A. Choudhary, J. Kundin, H. Emmerich
(See online at https://doi.org/10.1016/j.commatsci.2013.11.030) - Solid-liquid surface tensions of critical nuclei and nucleation barriers from a phase-field-crystal study of a model binary alloy using finite system sizes, Phys. Rev. E 90, 022403 (2014)
M. A. Choudhary, J. Kundin, M. Oettel, H. Emmerich
(See online at https://doi.org/10.1103/PhysRevE.90.022403)
