Programme

P.51 -- Posters, VCTP-51

Date: Thursday, 6 August 2026

Time: 09:30 - 10:30

Machine-Learning Molecular Dynamics Study of Wear Processes at Diamond–Iron Interfaces

Nguyen Trinh Bao Anh (1), Enriquez John Isaac Guinto (1), Halim Harry Handoko (1), Ogiwara Hiroyuki (2), Yamasaki Takahiro (2), Michiuchi Masato (2), Oguchi Tamio (3), Morikawa Yoshitada (1)

(1) Department of Precision Engineering, Graduate School of Engineering, The University of Osaka (2) Advanced Materials Laboratory, Sumitomo Electric Industries, Ltd (3) Center for Spintronics Research Network, The University of Osaka

Diamond tools exhibit exceptional hardness and wear resistance; however, rapid tool degradation is observed during machining of ferrous materials, indicating the critical role of atomistic interactions at the Fe–C interface. In this study, the atomistic mechanisms governing diamond tool wear during iron cutting were investigated using machine-learning interatomic potential molecular dynamics (MLIP–MD) simulations. A highly accurate Fe–C machine-learning potential was employed to enable large-scale and long-time cutting simulations across multiple diamond tool orientations. The simulations reproduced experimentally reported orientation-dependent wear trends with qualitative and semi-quantitative agreement. The results show that wear initiates at the cutting edge, leading to rapid edge blunting and the formation of an intermediate surface between the rake and flank faces. Following this initial stage, wear propagates preferentially along stepped edge regions through successive carbon removal events. The wear rate is strongly influenced by the stability of the local edge structure. Stable edge configurations localize wear activity and suppress its propagation, whereas unstable edge configurations promote the formation of multiple active wear sites and accelerate material removal. Further analysis reveals that severe wear occurs only when an unfavorable orientation of edge C–C bonds relative to the interfacial Fe flow is coupled with strong edge-localized Fe motion. Neither factor alone is sufficient to explain the observed wear behavior. These findings provide atomistic insight into orientation-dependent diamond wear and identify the coupled effects of edge atomic structure and local interfacial flow as key factors controlling wear resistance during ferrous machining.

Presenter: Nguyen Trinh Bao Anh