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Multiscale computational modeling of the microstructural evolution and plasticity in metallic alloys


Malleability and ductility are distinguishing features of many metals and metallic alloys, which implies that those materials can be plastically deformed upon mechanical load before a fracture occurs. This plays an important role in the fabrication processes, as well as in the several technological applications of thosematerials. Nevertheless, those properties depend on the chemical composition (i.e., the alloying elements found in the host matrix) and the microstructural features (e.g., more than one phase, average grain size, precipitates, and so on). The plasticity and microstructural evolution of metallic alloys have been experimentallyand theoretically investigated since a long time. In the last decades, modeling such phenomena at the atomic level became possible due to the availability of massively parallel machines and the development of optimized computercodes. In the framework of this project, the mobility of dislocations interactingwith obstacles (e.g., Cottrell atmospheres or nanoprecipitates), the response of metallic alloys with nanometer sized grains to traction forces, the effect of alloying elements on the growth of nanometric grains, and the mobility of interfaces during phase transformations will be studied by using computational methods suchas molecular dynamics with empirical potentials and Monte Carlo. (AU)

Scientific publications (10)
(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)
FRANCO PINHEIRO MOREIRA, PEDRO AUGUSTO; DE AGUIAR VEIGA, ROBERTO GOMES; DE KONING, MAURICE. Elastic constants of ice I-h as described by semi-empirical water models. Journal of Chemical Physics, v. 150, n. 4 JAN 28 2019. Web of Science Citations: 0.
TERCINI, MARCELA; DE AGUIAR VEIGA, ROBERTO GOMES; ZUNIGA, ALEJANDRO. Local atomic environment and shear banding in metallic glasses. COMPUTATIONAL MATERIALS SCIENCE, v. 155, p. 129-135, DEC 2018. Web of Science Citations: 5.
CANDELA, R.; MOUSSEAU, N.; VEIGA, R. G. A.; DOMAIN, C.; BECQUART, C. S. Interaction between interstitial carbon atoms and a 1/2 < 111 > self-interstitial atoms loop in an iron matrix: a combined DFT, off lattice KMC and MD study. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 30, n. 33 AUG 22 2018. Web of Science Citations: 0.
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, MAY 28 2018. Web of Science Citations: 3.
WASEDA, O.; GOLDENSTEIN, H.; LENZ E SILVA, G. F. B.; NEIVA, A.; CHANTRENNE, P.; MORTHOMAS, J.; PEREZ, M.; BECQUART, C. S.; VEIGA, R. G. A. Stability of nanocrystalline Ni-based alloys: coupling Monte Carlo and molecular dynamics simulations. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, v. 25, n. 7 OCT 1 2017. Web of Science Citations: 2.
CUPPARI, M. G. DI V.; VEIGA, R. G. A.; GOLDENSTEIN, H.; GUIMARAES SILVA, J. E.; BECQUART, C. S. Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations. JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, v. 38, n. 3, p. 185-194, JUN 2017. Web of Science Citations: 0.
WASEDA, OSAMU; VEIGA, ROBERTO G. A.; MORTHOMAS, JULIEN; CHANTRENNE, PATRICE; BECQUART, CHARLOTTE S.; RIBEIRO, FABIENNE; JELEA, ANDREI; GOLDENSTEIN, HELIO; PEREZ, MICHEL. Formation of carbon Cottrell atmospheres and their effect on the stress field around an edge dislocation. SCRIPTA MATERIALIA, v. 129, p. 16-19, MAR 1 2017. Web of Science Citations: 14.
VEIGA, R. G. A.; MIWA, R. H.; MCLEAN, A. B. Adsorption of metal-phthalocyanine molecules onto the Si(111) surface passivated by delta doping: Ab initio calculations. Physical Review B, v. 93, n. 11 MAR 1 2016. Web of Science Citations: 4.
VEIGA, R. G. A.; GOLDENSTEIN, H.; PEREZ, M.; BECQUART, C. S. Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe-C alloys. SCRIPTA MATERIALIA, v. 108, p. 19-22, NOV 2015. Web of Science Citations: 17.
FATAYER, SHADI; VEIGA, ROBERTO G. A.; PRIETO, MAURICIO J.; PERIM, ERIC; LANDERS, RICHARD; MIWA, ROBERTO H.; DE SIERVO, ABNER. Self-assembly of NiTPP on Cu(111): a transition from disordered 1D wires to 2D chiral domains. Physical Chemistry Chemical Physics, v. 17, n. 28, p. 18344-18352, 2015. Web of Science Citations: 5.

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