Atomic-based phase-field method for the modeling of radiation induced segregation in Fe–Cr
作者： J.B. Piochaud , M. Nastar , F. Soisson , L. Thuinet , A. Legris
DOI: 10.1016/J.COMMATSCI.2016.05.021
关键词:
摘要: Abstract We present a quantitative phase-field modeling of radiation-induced segregation in Fe–Cr alloys. The evolution chemical and point defect concentration fields are described by an Onsager formalism combined to Cahn–Hilliard like diffusion equation for the introduction non-uniform driving forces. Both transport coefficients force parameters extracted from atomic Monte Carlo simulations with models fitted on DFT calculations, composition range between 0 20 at.% Cr temperature 600 1000 K. Phase-field able quantitatively reproduce profiles obtained direct atomistic kinetic simulations, while being typically two orders magnitude faster. It is shown that precise parameterization concentration-dependent coefficients, thermodynamic factors, equilibrium concentrations crucial method be quantitative.
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