0000000000160894
AUTHOR
Aurélien Perron
showing 8 related works from this author
Grain size, stress and surface roughness
2008
In this article, we report molecular dynamics (MD) simulations on the formation of roughness at the surface of strained polycrystalline aluminum samples at 300 K. The computed roughness increases as a function of applied strain but does not follow a linear law for all applied strains. A linear relationship with a small slope is obtained in the elastic domain. Then, the roughness increases rapidly with the applied strain in the plastic domain studied. Moreover, the surface roughness increases as a function of grain size (between 5 and 20 nm) in the plastic domain (<6%).
Kinetics of Sigma Phase Precipitation in Niobium-Stabilized Austenitic Stainless Steel and Effect on the Mechanical Properties
2014
Stabilized austenitic stainless steels are widely used in nuclear and oil industries. The 316 Nb steel grade presented in this study holds a small amount of delta ferrite in the austenitic matrix which tends to transform into sigma phase during prolonged exposures in the temperature range of 600-1000°C. Sigma phase is promoted by ferritic elements such as chromium, molybdenum, niobium and silicon. Time-Temperature-Transformation (TTT) diagram of the δ-ferrite evolution is established thanks to DSC experiments and quantitative metallographic analysis. It is observed that the highest sigma phase formation rate occurs between 800 and 900°C, and that the transformation of ferrite begins after a…
Formation of surface roughness on nanocrystalline aluminum samples under straining by molecular dynamics studies
2006
International audience; The surface roughening of nanocrystalline aluminum samples was investigated by molecular dynamics simulations. Attention was focused on the fact that roughness increases with the grain size and the strain. The elastic-plastic transition was found at around 3.5% strain and a reverse Hall-Petch effect was observed under straining conditions. Then, different strain distributions in grains and grain boundaries at the samples surface was highlighted, yielding to the formation of local roughness. Finally, a linear relationship between the magnitude of roughness and the out-of-plane strain component was found.
Quenched molecular dynamics studies on the extraction energy of aluminum atoms
2007
The extraction energy of an aluminum atom is calculated at 0 K as a function of coordination number and defect depth for three surface orientations [(100), (110) and (111)]. For each orientation, atoms are selected and extracted one by one. A linear relationship is obtained between the extraction energy of surface atoms and their coordination numbers (with slight variations due to the geometrical configuration of the atoms). However, the study of the influence of the defect depth on the extraction energy highlights the role played by intrinsic stress on the extraction energy. Copyright © 2008 John Wiley & Sons, Ltd.
Oxidation of nanocrystalline aluminum by variable charge molecular dynamics
2010
International audience; We investigate the oxidation of nanocrystalline aluminum surfaces using molecular dynamics (MD) simulations with the variable charge model that allows charge dynamically transfer among atoms. The interaction potential between atoms is described by the electrostatic plus (Es+) potential model, which is composed of an embedded atom method potential and an electrostatic term. The simulations were performed from 300 to 750K on polycrystalline samples with a mean grain size of 5 nanometers. We mainly focused on the effect of the temperature parameter on the oxidation kinetic. The results show that, beyond a first linear regime, the kinetics follow a direct logarithmic law…
Interface reactivity study between La0.6Sr0.4Co0.2Fe0.8O3−δ (LSCF) cathode material and metallic interconnect for fuel cell
2011
Abstract Interface reactivity between La0.6Sr0.4Co0.2Fe0.8O3−δ (LSCF) cathode material and metallic interconnect (Crofer22APU) was investigated in laboratory air at 700 °C. Due to the interconnect geometry, two interfaces have been analysed: (i) interconnect rib/cathode interface (physically in contact); (ii) the interface under the channel of interconnect. In both cases, formation of a parasite phase was observed after various ageing treatments (20 h, 100 h and 200 h). However, the growth of the determined SrCrO4 parasite phase depends on interface type and on ageing time. Two different mechanisms have been established in function of interface type: (i) SrCrO4 phase was formed after solid …
Understanding sigma-phase precipitation in a stabilized austenitic stainless steel (316Nb) through complementary CALPHAD-based and experimental inves…
2014
Abstract Sigma-phase precipitation in a 316Nb “stabilized” austenitic stainless steel was studied through complementary CALPHAD-based and dedicated experimental investigations. Thermokinetic calculations performed using Thermo-Calc (with the DICTRA module) and MatCalc software showed that the sigma phase (σ) precipitated directly at γ-austenite grain boundaries (GB) via a common solid-state reaction when carbon and nitrogen contents fell below a critical threshold. Residual δ ferrite was found to be more susceptible to σ-phase precipitation; this type of precipitation occurred via two mechanisms that depended on the concentration profiles of δ-ferrite stabilizing elements induced by previou…
Numerical Simulations on the Growth of Thin Oxide Films on Aluminum Substrates
2010
We investigated the oxidation of nanocrystalline aluminum surfaces by using variable charge molecular dynamics at 600 K under three oxygen pressures: 1, 10 and 20 atm. The interaction potential was described by the electrostatic plus (Es+) model that allows dynamical charge transfer among atoms. We mainly focused on the effect of the oxygen pressure on the oxidation kinetic, the chemical composition and the microstructure of the oxide films formed. The results show that oxidation kinetics as well as chemical composition and microstructure depend on the applied oxygen pressure. The oxide film thickness tends to a limiting value equal to ~3 nm. Finally, we obtained a partially crystalline oxi…