Mechanical properties of pure elements from a comprehensive first-principles study to data-driven insights

Unraveling mechanical properties from fundamental is far from complete despite their vital role in determining applicability and longevity for a given material. Here, we perform a comprehensive study related to mechanical properties of 60 pure elements in bcc, fcc, hcp, and/or diamond structures by means of pure alias shear and pure tensile deformations via density functional theory (DFT) based calculations alongside a broad review of existing literature. The present data compilation enables a detailed correlation analysis of mechanical properties, focusing on DFT-based ideal shear and tensile strengths (τ_is and σ_it), stable and unstable stacking fault energies (γ_sf and γ_us), surface energy (γ_s), and vacancy activation energy (Q_V); and experimental hardness (H_B), ultimate tensile strength (σ_UT), fracture toughness (K_Ic), and elongation (ε_EL). The present work examines models, identifies outliers, and provides insights into mechanical properties, for example, (i) H_B is correlated by Q_V, σ_UT by γ_s or γ_us, and K_Ic by γ_s; (ii) data outliers are identified for Cr (related to τ_is, γ_s, Q_V, and σ_UT), Be (τ_is, γ_sf, γ_us, and Q_V), Hf (H_B and K_Ic), Yb (all properties), and Pt (γ_sf vs. γ_us); and (iii) τ_is, σ_it, γ_sf, γ_us, γ_s, Q_V, and H_B are highly correlated to elemental attributes, while σ_UT, K_Ic, and especially ε_EL are less correlated due mainly to experimental uncertainty. In particular, the present data compilation provides a solid foundation to model properties such as γ_s and τ_is of multicomponent alloys and τ_is of unstable structures like bcc Ti, Zr, and Hf.