Crystallization of supercooled liquids via MD simulations
| Grant number: | 17/08350-1 |
| Support type: | Scholarships in Brazil - Post-Doctorate |
| Effective date (Start): | February 01, 2018 |
| Effective date (End): | January 31, 2020 |
| Field of knowledge: | Physical Sciences and Mathematics - Physics |
| Principal Investigator: | José Pedro Rino |
| Grantee: | Azat Tipeev |
| Home Institution: | Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil |
| Associated research grant: | 13/07793-6 - CEPIV - Center for Teaching, Research and Innovation in Glass, AP.CEPID |
Abstract The homogeneous and controlled crystallization of the technological perspective glass-ceramics systems will be investigated by computer simulation at the molecular level. In a wide range of pressures and temperatures, various techniques will be used: the method of cleaving potential, the mean lifetime method, the mean first passage time method, the method of embedded crystals into the supercooled liquid, the method of determining the forming crystalline structures; which all have been successfully used previously by the beneficiary in studying the crystallization of simple molecular systems. This will allow us to determine the main kinetic and thermodynamics parameters of nucleation, which are often problematic to obtain experimentally: the critical nucleus size, its surface free energy and the work of formation, the nucleation rate. The obtained fundamental results will be compared with calculations based on the classical theory of homogeneous nucleation, as well as with known literature data. Based on the obtained data, specific recommendations will be given to improve and optimize the technology of manufacturing devices using the glass-forming liquids under investigation. | |