Global emergent behaviors in extreme mechanics and electronics of diamond

Diamond is renowned for supreme hardness and supersized electronic bandgap, but knowledge is surprisingly incomplete on its prominent mechanical and electronic benchmarks under large loads. Here, using first-principles calculations, we create global mapping of extremal stress (GMES) and related strain and modulus profiles to bring out fresh perspectives on material behaviors at different scales (small versus large) and varieties (tension, compression or shear) of loads, unveiling patterns and trends of mechanical properties and record-shattering maximal stress. Moreover, we construct global mapping of electronic bandgap (GMEB) profiles to set benchmarks for rational modulation of electronic properties of diamond. This distinct protocol offers a fresh expansive view of key benchmarks beyond the prevailing paradigm, highlighting global emergent behaviors of extreme mechanics and electronics of diamond under ultimate elastic strain engineering.