Irradiation-induced void evolution in iron: A phase-field approach with atomistic derived parameters

Abstract

A series of material parameters are derived from atomistic simulations and implemented into a phase field (PF) model to simulate void evolution in body-centered cubic (bcc) iron subjected to different irradiation doses at different temperatures. The simulation results show good agreement with experimental observations -the porosity as a function of temperature varies in a bell-shaped manner and the void density monotonically decreases with increasing temperatures; both porosity and void density increase with increasing irradiation dose at the same temperature. Analysis reveals that the evolution of void number and size is determined by the interplay among the production, diffusion and recombination of vacancy and interstitial.

Structural, electronic, and mechanical properties of cubic TiO2: A first-principles study

“…Similarly, Zhao et al investigated various material parameters such as diffusion and interfacial energy using atomic simulations. [19] In the same way, Hu et al carried out a deep study on the electronic and other properties using density functional theory (DFT) and other ultra-soft pseudopotentials. [20] From the literature, it is clear that numerous investigations have been carried out for natural TiO 2 .…”

Novel energy dissipative method on the adaptive spatial discretization for the Allen–Cahn equation*

“…(e.g., Refs. [6,8,[13][14][15]) Among them, one fundamental model is the Allen-Cahn model, which is originally introduced to describe the non-conservative phase variables in the phase separation process. The Allen-Cahn model is recognized as gradient flow systems, for which there exists a Lyapunov function, known as the free energy.…”