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Kinetic processes in glass and formulation of new glasses using machine learning

Grant number: 17/12491-0
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Effective date (Start): October 01, 2017
Effective date (End): June 30, 2021
Field of knowledge:Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
Principal Investigator:Edgar Dutra Zanotto
Grantee:Daniel Roberto Cassar
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
Associated scholarship(s):19/26460-4 - Finding empirical equations to predict glass properties using genetic programming-based symbolic regression, BE.EP.PD

Abstract

Heated glasses undergo a variety of kinetic processes that are very important both scientifically and technologically, such as crystallization. When controlled, crystallization is the key to make glass-ceramics but it must be avoided in order to make a glass. In this research we will study some microscopic aspects of crystallization. For example, we want to investigate the eluding "diffusional entity" that controls this process. We are also interested in the initial stages of formation of a critical crystal nucleus, as well as in the average time to form the first critical nucleus. In addition, we seek to develop an artificial neural network (ANN) that is able to predict the glass forming ability (GPA) of complex, multi-component compositions. GPA is inversely related to the easiness to crystallize. With this ANN and forty years of our group's accumulated knowledge, we hope to accelerate the development of new and interesting glass composition which may display unusual properties.

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Scientific publications (18)
(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)
JIUSTI, JEANINI; CASSAR, DANIEL R.; ZANOTTO, EDGAR D.. Which glass stability parameters can assess the glass-forming ability of oxide systems?. INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, . (17/12491-0, 13/07793-6)
RAMIREZ ACOSTA, MARIA HELENA; RODRIGUES, LORENA RAPHAEL; CASSAR, DANIEL ROBERTO; MONTAZERIAN, MAZIAR; PEITL FILHO, OSCAR; ZANOTTO, EDGAR DUTRA. Further evidence against the alleged failure of the classical nucleation theory below the glass transition range. Journal of the American Ceramic Society, . (13/07793-6, 17/12491-0)
WILKINSON, COLLIN J.; CASSAR, DANIEL R.; DECEANNE, V, ANTHONY; KIRCHNER, KATELYN A.; MCKENZIE, MATTHEW E.; ZANOTTO, EDGAR D.; MAURO, JOHN C.. Energy landscape modeling of crystal nucleation. ACTA MATERIALIA, v. 217, . (17/12491-0, 13/07793-6)
RAMIREZ ACOSTA, MARIA HELENA; RODRIGUES, LORENA RAPHAEL; CASSAR, DANIEL ROBERTO; MONTAZERIAN, MAZIAR; PEITL FILHO, OSCAR; ZANOTTO, EDGAR DUTRA. Further evidence against the alleged failure of the classical nucleation theory below the glass transition range. Journal of the American Ceramic Society, v. 104, n. 9, p. 4537-4549, . (13/07793-6, 17/12491-0)
CASSAR, R. DANIEL; MASTELINI, SAULO MARTIELLO; BOTARI, TIAGO; ALCOBACA, EDESIO; DE CARVALHO, C. P. L. F. ANDRE; ZANOTTO, D. EDGAR. Predicting and interpreting oxide glass properties by machine learning using large datasets. CERAMICS INTERNATIONAL, v. 47, n. 17, p. 23958-23972, . (18/14819-5, 13/07375-0, 17/12491-0, 13/07793-6, 18/07319-6)
LANCELOTTI, RICARDO FELIPE; CASSAR, DANIEL ROBERTO; NALIN, MARCELO; PEITL, OSCAR; ZANOTTO, EDGAR DUTRA. Is the structural relaxation of glasses controlled by equilibrium shear viscosity?. Journal of the American Ceramic Society, v. 104, n. 5, . (17/12491-0, 19/15108-8, 13/07793-6)
JIUSTI, JEANINI; ZANOTTO, EDGAR D.; CASSAR, DANIEL R.; ANDREETA, MARCELLO R. B.. Viscosity and liquidus-based predictor of glass-forming ability of oxide glasses. Journal of the American Ceramic Society, v. 103, n. 2, . (17/12491-0, 13/07793-6)
KIRCHNER, KATELYN A.; CASSAR, DANIEL R.; ZANOTTO, EDGAR D.; ONO, MADOKA; KIM, SEONG H.; DOSS, KARAN; BEDKER, MIKKEL L.; SMEDSKJAER, MORTEN M.; KOHARA, SHINJI; TANG, LONGWEN; et al. Beyond the Average: Spatial and Temporal Fluctuations in Oxide Glass-Forming Systems. CHEMICAL REVIEWS, v. N/A, p. 67-pg., . (13/07793-6, 15/13314-9, 17/12491-0)
ZANOTTO, EDGAR D.; CASSAR, DANIEL R.. The race within supercooled liquids-Relaxation versus crystallization. Journal of Chemical Physics, v. 149, n. 2, . (13/07793-6, 17/12491-0)
CASSAR, DANIEL R.. Solving the classical nucleation theory with respect to the surface energy. Journal of Non-Crystalline Solids, v. 511, p. 183-185, . (17/12491-0)
CASSAR, DANIEL R.; DE CARVALHO, ANDRE C. P. L. F.; ZANOTTO, EDGAR D.. Predicting glass transition temperatures using neural networks. ACTA MATERIALIA, v. 159, p. 249-256, . (13/07375-0, 17/12491-0, 13/07793-6)
JIUSTI, JEANINI; CASSAR, DANIEL R.; ZANOTTO, EDGAR D.. Which glass stability parameters can assess the glass-forming ability of oxide systems?. INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, v. 11, n. 4, p. 10-pg., . (13/07793-6, 17/12491-0)
DOS PASSOS, RODRIGO CARDOSO; CASSAR, DANIEL ROBERTO; ZANOTTO, EDGAR DUTRA. Crystallization and relaxation dynamics of glass-forming liquids at the Kauzmann temperature. CERAMICS INTERNATIONAL, v. 48, n. 10, p. 12-pg., . (13/07793-6, 19/20978-1, 17/12491-0)
CASSAR, DANIEL R.; SANTOS, GISELE G.; ZANOTTO, EDGAR D.. Designing optical glasses by machine learning coupled with a genetic algorithm. CERAMICS INTERNATIONAL, v. 47, n. 8, p. 10555-10564, . (13/07793-6, 17/12491-0)
MASTELINI, SAULO MARTIELLO; CASSAR, DANIEL R.; ALCOBACA, EDESIO; BOTARI, TIAGO; DE CARVALHO, ANDRE C. P. L. F.; ZANOTTO, EDGAR D.. Machine learning unveils composition-property relationships in chalcogenide glasses. ACTA MATERIALIA, v. 240, p. 13-pg., . (18/14819-5, 13/07793-6, 17/12491-0, 18/07319-6, 17/06161-7, 13/07375-0)
CASSAR, DANIEL R.; SERRA, ANDRE H.; PEITL, OSCAR; ZANOTTO, EDGAR D.. Critical assessment of the alleged failure of the Classical Nucleation Theory at low temperatures. Journal of Non-Crystalline Solids, v. 547, p. 10-pg., . (13/07793-6, 17/12491-0)
ALCOBACA, EDESIO; MASTELINI, SAULO MARTIELLO; BOTARI, TIAGO; PIMENTEL, BRUNO ALMEIDA; CASSAR, DANIEL ROBERTO; DE LEON FERREIRA DE CARVALHO, ANDRE CARLOS PONCE; ZANOTTO, EDGAR DUTRA. Explainable Machine Learning Algorithms For Predicting Glass Transition Temperatures. ACTA MATERIALIA, v. 188, p. 92-100, . (17/12491-0, 13/07375-0, 18/07319-6, 17/06161-7, 17/20265-0, 13/07793-6, 18/14819-5)

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