Research Grants 14/10294-4 - Simulação de dinâmica molecular, Plasticidade das estruturas - BV FAPESP
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Multiscale computational modeling of the microstructural evolution and plasticity in metallic alloys

Abstract

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)

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VEICULO: TITULO (DATA)
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Scientific publications (11)
(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)
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, . (14/10294-4)
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, . (14/10294-4)
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, . (16/23891-6, 14/10294-4, 13/08293-7)
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, . (14/10294-4)
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, . (11/12566-3, 13/04855-0, 14/10294-4, 11/19564-6)
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, . (14/10294-4)
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, . (14/10294-4)
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, p. 8-pg., . (14/10294-4)
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, . (14/10294-4)
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)
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, . (14/10294-4)