Service interruption on Monday 11 July from 12:30 to 13:00: all the sites of the CCSD (HAL, EpiSciences, SciencesConf, AureHAL) will be inaccessible (network hardware connection).
Skip to Main content Skip to Navigation
Journal articles

Ab Initio Nonequilibrium Thermodynamic and Transport Properties of Ultrafast Laser Irradiated 316L Stainless Steel

Abstract : We present calculations of transient behavior of thermodynamic and transport coefficients on the timescale of electron-phonon relaxation upon ultrashort laser excitation of ferrous alloys. Their role defining energy deposition and primary microscopic material response to the laser irradiation is outlined. Nonequilib-rium thermodynamic properties of 316L stainless steel are determined from first-principles calculations. Taking into account the complexity of multi-metallic materials, the density functional theory is first applied to describe the electronic density of states of an alloy stainless steel matrix as a function of electronic heating. An increase of the localization degree of the charge density was found to be responsible for the modification of the electronic structure upon electronic heating, with consequences on chemical potential, electronic capacity and pressure. It is shown that the electronic temperature dependence of stainless steel thermo-dynamic properties are consistent with the behavior observed for pure γ-Fe, outlining the role of the main constituent in the same atomic arrangement. Assuming that similar behaviors extend to the transport properties, the transient electron-phonon coupling, optical properties and thermal conductivities of γ-Fe are derived based on density functional perturbation theory and ab initio molecular dynamics and extrapolated for steel. The insertion of accurate transport coefficients allows to improve current models and to achieve more realistic description of femtosecond pulse laser processing. Effects of fast temperature variation driving phase transitions and strong thermal stresses induced by the laser pulse are finally presented by combining first principle results to a nonequilibrium hydrodynamic approach.
Document type :
Journal articles
Complete list of metadata
Contributor : Jean-Philippe Colombier Connect in order to contact the contributor
Submitted on : Friday, June 5, 2015 - 3:06:27 PM
Last modification on : Sunday, June 26, 2022 - 12:03:31 PM
Long-term archiving on: : Monday, April 24, 2017 - 11:22:26 PM


Files produced by the author(s)



Emile Bévillon, Jean-Philippe Colombier, Biswanath Dutta, Razvan Stoian. Ab Initio Nonequilibrium Thermodynamic and Transport Properties of Ultrafast Laser Irradiated 316L Stainless Steel. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (21), pp.11438-11446. ⟨10.1021/acs.jpcc.5b02085⟩. ⟨ujm-01159667⟩



Record views


Files downloads