Network topological model of reconstructive solid-state transformations

Phase Transformations Preparation of Solid State Materials

Transition 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...

Finding 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)...

Solid state reconstructive phase transition from porous supramolecular network to porous coordination polymer.

Herein, we present an exceptional structural transformation from a porous supramolecular network to a porous coordination polymer. The transformation involves a change of interpenetrating dimensionality from 6-fold to 5-fold. Simultaneously, the spin state of nickel(ii) is altered from S = 0 to S = 1, which is concomitant with the formation of the Ni-O(carboxylate) coordination bonds.

Morphology of critical nuclei in solid-state phase transformations.

Predicting the shape of a critical nucleus in solids has been a long-standing problem in solid-state phase transformations. We show that a diffuse-interface approach together with a minimax algorithm is able to predict the critical nucleus morphology in elastically anisotropic solids without a priori assumptions. We demonstrate the possibility of nonconvex surfaces for critical nuclei. It is fo...