[SY-G1] Symposium G-1

[SY-G1] A systematic method to develop a potential model for harsh environments

Invited

^○Takuji Oda, Sehyeok Park, Woonghee Cho (Dept. of Nuclear Engineering, Seoul National Univ., Korea)

Molecular dynamics (MD) calculation is an important computational method for materials science and engineering. To obtain meaningful results from MD simulations for harsh environments, one has to prepare a quality potential model that works appropriately not only in equilibrium states but also in non-equilibrium states. We have recently developed a systematic method to construct (i) two-body potentials [T. Oda, W.J. Weber, H. Tanigawa, Comp. Mater. Sci. 111 (2016) 53] and (ii) embedded-atom method (EAM) potentials [T. Oda, submitted]. In this method, potential functions are expanded with cosine/sine series in reference to energies, forces and stresses evaluated by first-principles calculations. In the present study, using this method, we aim to construct potential models of a metal (bcc-Fe) and a metal oxide (Li₂O) for radiation environments. For this aim, results of first-principles molecular dynamics calculations of several atomic collision events are included in the reference data. MD simulation results with the constructed potential models show a reasonable agreement with available experimental data on fundamental material properties and threshold displacement energies. It is indicated that the method can effectively construct a potential model for MD simulations of harsh environments.