Exploring Interatomic Potentials in Yttria-Stabilized Zirconia for Predicting Mechanical Responses

Yttria-stabilized zirconia (YSZ) is widely used in industries due to its excellent mechanical, thermal, electrical, and optical properties. However, its brittleness presents significant challenges during ultra-precision machining. Molecular dynamics (MD) simulations offer valuable insights into YSZ's deformation behavior under mechanical loading, potentially revealing the mechanisms behind material failure during machining. These insights can help inform the development of machining strategies that minimize fractures and promote plastic deformation. This study examines the role of interatomic potentials in such MD simulations, which are essential for accurately describing atomic interactions and predicting mechanical responses. For this purpose, both traditional and newly developed potentials for YSZ are evaluated, focusing on their ability to model key behaviors such as thermal expansion, phase transitions, elasticity (following generalized Hooke's law), and slip activations under uniaxial compression. The tests are performed across various temperatures and yttria concentrations. The findings, evaluated against experimental results, suggest that different potentials are better suited for specific environments, leading to recommendations based on simulation temperature ranges and applied loadings. The findings aim to improve the accuracy of MD simulations and lay the groundwork for future studies, ultimately contributing to the optimization of YSZ machining processes.