Anisotropy Dependence of Material Deformation Mechanisms in Nanoscratching Monocrystalline BaF2: Experiments and Atomic Simulations

Monocrystalline barium fluoride (BaF 2 ), known for its exceptional optical properties in the infrared spectrum, exhibits anisotropy that influences surface quality and material removal efficiency during ultraprecision machining. This research explores the impact of anisotropy on the deformation and removal mechanisms of monocrystalline BaF 2 by integrating nanoscratch tests with molecular dynamics (MD) simulations. Nanoscratch tests conducted on variously oriented monocrystalline BaF 2 surfaces using a ramp loading mode facilitated the identification of surface cracks and a systematic description of material removal behaviors. This study elucidates the effect of crystal orientation on the ductile–brittle transition (DBT) of monocrystalline BaF 2, further developing a critical depth prediction model for DBT on the (111) crystal plane to reveal the underlying anisotropy mechanisms. Moreover, nanofriction and wear behaviors in monocrystalline BaF 2 are found to be predominantly influenced by scratch direction, crystal surface, and applied load, with the (110) and (100) planes showing pronounced frictional and wear anisotropy. A coefficient of friction model, accounting for the material’s elastic recovery, establishes the intrinsic relationship between anisotropic friction and wear behaviors, the size effect, and scratch direction. Lastly, MD modeling of nanoscratched monocrystalline BaF 2 reveals the diversity of dislocations and strain distributions along the (111) [−110] and [−1–12] crystal directions, offering atomic scale insights into the origins of BaF 2 anisotropy. Thus, this study provides a theoretical foundation for the efficient processing of fluorine-based infrared optic materials exhibiting anisotropy.