[S2] New Materials Science On Nanoscale Structures and Functions of Crystal Defect Cores, I(2)

[S2.21] Determination of Stable and Meta-stable Grain boundary Phases in Diamond-structured Materials

*Yaoshu XIE^1,2,3, Kiyou SHIBATA^1,2,3, Teruyasu Mizoguchi^1,2,3 (1. University of Tokyo, 2. Institute of Industrial Science, 3. Lab. Mizoguchi)

Keywords:Diamond structure grain boundary、Phase transition、Molecular dynamics、Free energy

This research aims to investigate the phase behavior of GBs in diamond-structured materials based on four different structures of ∑9(2, -2, -1) symmetrical tilt GBs of carbon, silicon and germanium.