Logo of Science Foundation Ireland  Logo of the Higher Education Authority, Ireland7 Capacities
Ireland's High-Performance Computing Centre | ICHEC
Home | News | Infrastructure | Outreach | Services | Research | Support | Education & Training | Consultancy | About Us | Login


Title:Combining Rare Events Techniques: Phase Change in Si Nanoparticles
Authors:Orlandini, Sergio, Simone Meloni, and Giovanni Ciccotti, 2011
Abstract: We describe a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presence of metastabilities in the manifold orthogonal to the one spanned by the chosen collective variables. We illustrate the method by an extended study of the relative stability of the amorphous vs crystalline Si nanoparticles embedded in a-SiO2 of size ranging between 0.8 and 1.8 nm as a function of temperature [S. Orlandini, S. Meloni, and L. Colombo in Phys. Rev. B 83:235303, 2011]. The results show that the method permits to get over the hidden metastabilities. Finally, we try to identify the missing collective variables from the Restrained MD/Parallel Tempering trajectories and analyze whether the collective variable used to control the amorphous-to-crystalline transition is adequate to describe the mechanism of crystallization of some of the nanoparticles considered.
ICHEC Project:Amorphous-Crystal phase transition in Silicon nanoparticles embedded in amorphous SiO2 matrices
Publication:Journal of Statistical Physics 145, no. 4 (2011): doi:10.1007%2Fs10955-011-0390-9
URL: http://link.springer.com/article/10.1007%2Fs10955-011-0390-9?LI=true
Status: Published

return to publications list