Finding transition states for crystalline solid-solid phase transformations
نویسندگان
چکیده
منابع مشابه
Finding transition states for crystalline solid-solid phase transformations.
We present a method to identify transition states and minimum energy paths for martensitic solid-solid phase transformations, thereby allowing quantification of the activation energies of such transformations. Our approach is a generalization of a previous method for identifying transition states for chemical reactions, namely the climbing image-nudged elastic band algorithm, where here the glo...
متن کاملSolid-solid phase transition in hard ellipsoids.
We present a computer simulation study of the crystalline phases of hard ellipsoids of revolution. A previous study [P. Pfleiderer and T. Schilling, Phys. Rev. E 75, 020402 (2007)]. showed that for aspect ratios a/b>or=3 the previously suggested stretched-fcc phase [D. Frenkel and B. Mulder, Mol. Phys. 55, 1171 (1985)] is unstable with respect to a simple monoclinic phase with two ellipsoids of...
متن کاملTransition state analysis of solid-solid transformations in nanocrystals.
A systematic simulation methodology is introduced for the accurate determination of experimentally measurable quantities characterizing solid-solid phase transformations under pressure. The atomistic mechanisms of nucleation and growth in a structural transformation of pressurized CdSe nanocrystals are identified using transition path sampling computer simulation. A committor-based transition s...
متن کاملFinding Critical Nucleus in Solid-State Transformations
Based on the phase-field total free energy functional and free-end nudged elastic band (NEB) algorithm, a new methodology is developed for finding the saddle-point nucleus in solid-state transformations. Using cubic fi tetragonal transformations in both two and three dimensions as examples, we show that the activation energy and critical nucleus configuration along the minimum energy path (MEP)...
متن کاملKinetics of solid-solid phase transformations in shock waves
This research is focused on the development of a microstructural model for phase transformation kinetics in shockwaves. It is assumed that the Hugoniot state lies in the region of metastability around an equilibrium solid-solidphase boundary, hence this model applies to transformations occurring through nucleation and growth. The modelaccounts for both homogeneous (thermally dri...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 2005
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.0408127102