Molecular dynamics study on the tensile behavior and characterization of Mg-0.3Ca-1.8Zn Alloy

The addition of calcium (Ca) and zinc (Zn) to magnesium (Mg) has increased biocompatibility in several orthopedic applications. However, the tensile characteristics change more significantly when Zn and Ca are added. The present work uses Molecular Dynamics (MD) analysis to investigate the tensile characteristics of the Mg-0.3Ca-1.8Zn alloy. Tensile characterization was carried out at different grain diameters or sizes (4.30–5.30 nm with a step size of 0.5 nm) and temperatures (300, 400, and 500 K) to investigate the effects of temperature on tensile performance and its characteristics. Tensile performance, dislocation length, radial distribution function, and structural, and microstructural transformation have all shown how the deformation process and its characteristics vary with different grain sizes and tensile circumstances.