[G] Computational Materials Science/ Data Science

[317] Structural analysis and interstitial site extraction in bcc Fe grain boundaries by persistent homology analysis

*Bohao Zheng¹, Yongjie Zhang², Masato Wakeda³, Goro Miyamoto², Tadashi Furuhara² (1. Graduate School of Engineering, Tohoku Univ., 2. IMR, Tohoku Univ., 3. NIMS)

Keywords:grain boundary structure、interstitial site identification、temperature dependency、persistent homology

We proposed a non-assumptive method to extract interstitial sites at GBs based on persistent homology analysis. This method can also show the changes of GB structure with temperature or GB coherency.