Crystallization of supercooled liquids via MD simulations

• Grant number: 17/08350-1
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: February 01, 2018
• End date: 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)

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, DEC 20 2018. (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., 2020-09-10. (13/07793-6, 17/08350-1)

TIPEEV, AZAT O.. Comment on "Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid" [J. Chem. Phys. 148, 204506 (2018)]. Journal of Chemical Physics, v. 151, n. 1, p. 2-pg., 2019-07-07. (17/08350-1)

TIPEEV, AZAT O.; ZANOTTO, EDGAR D.. Nucleation kinetics in supercooled Ni50Ti50 : Computer simulation data corroborate the validity of the Classical Nucleation Theory. Chemical Physics Letters, v. 735, NOV 16 2019. (17/08350-1, 13/07793-6)

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, SEP 7 2021. (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, NOV 2021. (13/07793-6, 17/08350-1)