Insight into the effect of single vacancy on thermal stabilities and mechanical behaviors as well as locally loading states for Ti matrixes: Implications from atomic modeling

J Liu and F Dai and L Zhang, MATERIALS TODAY COMMUNICATIONS, 40, 109473 (2024).

DOI: 10.1016/j.mtcomm.2024.109473

Atomic modeling within the formalism of classical mechanics is performed to investigate the thermal ability as well as mechanical properties of perfect and defective Ti matrixes, and the effects of Ti matrix anisotropy on tensile morphology. Potential energy, packing images, and atomic level stresses from the atomic-scale modeling reveals how temperature and heating rate affect the vacancy migration as well as potential barrier and the stress distribution on the atoms around the vacancy. By combining stress-strain curves with the atomic stress, the loading directions under unxaxial tension result in different mechanical behaviors and fracture morphologies. The Lode-Nadai values on the atoms in the modelled Ti matrixes provide insights into the loading states of the atoms during tension. The atomic hydrostatic pressures are used to identify stresstransfer paths during the elasticity, plasticity, and fracture stages of the Ti matrixes.

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