Mechanical and Structural Evolution of Drill Bit Metal Under Compressive Load in Smart Mining Systems

In this work, we investigate the atomic-scale mechanical behavior of key metals (Al, Au, Cu, and Ni) used in drilling alloy and structural components for smart mining systems. Molecular dynamics (MD) simulations were performed to explore their stress-strain behavior under uniaxial compression from 300 K to 1000 K. The results display a linear decrease in uniaxial compressive strength (UCS) and Young’s modulus with increasing temperature due to lattice expansion and weakened interatomic potential derived from the Embedded Atom Method (EAM) formalism. Among all the metal studied, Ni exhibits the highest mechanical performance, maintaining a compressive strength of 7.40 GPa at 1000 K, which makes it a promising candidate for high-performance drilling alloys operating in severe thermal environments. Cu shows moderate thermal stability with a UCS of 5.54 GPa at 1000 K, whereas Au demonstrates the lowest thermal resistance and the greatest softening tendency, reaching only 2.21 GPa at the same temperature. Common neighbor analysis (CNA) and Radial Distribution Function (RDF) reveal that Ni preserves stronger atomic ordering because of its higher cohesive energy, while structural degradation is associated with the reduction of perfect Face Centered Cubic (FCC) configurations and the formation of defects and dislocations under compression. In comparison, Al shows stable defect recovery on heating, giving better resistance to thermal fatigue in automated mining sensor housings. These atomistic results that are temperature dependent are valuable input parameters for predictive algorithms and digital twins in advanced mining engineering.