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Crystallization of supercooled liquids via MD simulations

Grant number: 17/08350-1
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Effective date (Start): February 01, 2018
Effective date (End): January 31, 2022
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:José Pedro Rino
Grantee:Azat Tipeev
Host 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. (AU)

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Scientific publications (6)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
TIPEEV, AZAT O.; ZANOTTO, EDGAR D.; RINO, JOSE P.. Diffusivity, Interfacial Free Energy, and Crystal Nucleation in a Supercooled Lennard-Jones Liquid. Journal of Physical Chemistry C, v. 122, n. 50, p. 28884-28894, . (13/07793-6, 17/08350-1)
TIPEEV, AZAT O.; ZANOTTO, EDGAR D.; RINO, JOSE P.. Crystal Nucleation Kinetics in Supercooled Germanium: MD Simulations versus Experimental Data. Journal of Physical Chemistry B, v. 124, n. 36, p. 10-pg., . (13/07793-6, 17/08350-1)
TIPEEV, AZAT O.; RINO, JOSE P.; ZANOTTO, EDGAR D.. Unveiling relaxation and crystal nucleation interplay in supercooled germanium liquid. ACTA MATERIALIA, v. 220, . (13/07793-6, 17/08350-1)
TIPEEV, AZAT O.; RINO, JOSE P.; ZANOTTO, EDGAR D.. Direct determination of Lennard-Jones crystal surface free energy by a computational cleavage method. Journal of Chemical Physics, v. 155, n. 9, . (13/07793-6, 17/08350-1)

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