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Study of Martensitic Phase Transitions in Metallic Alloys

Grant number: 10/13902-4
Support Opportunities:Scholarships in Brazil - Master
Effective date (Start): March 01, 2011
Effective date (End): July 31, 2013
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Maurice de Koning
Grantee:Rodrigo Moura Freitas
Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated scholarship(s):11/23568-7 - Kinetics of martensitic phase transitions, BE.EP.MS


The objective of this Master Thesis project is the study, through the methods of computational physics, of thermodynamic and kinetic aspects of martensitic phase transitions in metallic alloys.In relation to thermodynamic properties we will be particularly interested in investigating the influence of the composition of alloys on the transition temperatures. This is achieved by using the Reversible Scaling method, which allows the determination of the free energy (Helmholtz or Gibbs) as function of temperature from a single Monte Carlo or molecular dynamics simulation at constant temperature.Regarding the the kinetics of the transitions, we will perform a series of molecular dynamics simulations to directly observe the occurrence of martensitic phase transitions. In this part we are particularly interested in the role played by defects present in the crystal. An important question in this context involves the structural evolution of dislocations, the linear defects responsible for plastic deformation of crystalline solids, along a martensitic phase transition.

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Scientific publications
(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)
FREITAS, RODRIGO; ASTA, MARK; DE KONING, MAURICE. Nonequilibrium free-energy calculation of solids using LAMMPS. COMPUTATIONAL MATERIALS SCIENCE, v. 112, n. A, p. 333-341, . (10/13902-4)
FRANCO PINHEIRO MOREIRA, PEDRO AUGUSTO; DE AGUIAR VEIGA, ROBERTO GOMES; RIBEIRO, INGRID DE ALMEIDA; FREITAS, RODRIGO; HELFFERICH, JULIAN; DE KONING, MAURICE. Anomalous diffusion of water molecules at grain boundaries in ice I-h. Physical Chemistry Chemical Physics, v. 20, n. 20, p. 13944-13951, . (13/08293-7, 16/23891-6, 10/13902-4, 14/10294-4)
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
FREITAS, Rodrigo Moura. Simulações moleculares: métodos e aplicações. 2013. Master's Dissertation - Universidade Estadual de Campinas (UNICAMP). Instituto de Física Gleb Wataghin Campinas, SP.

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