Narrow Results

The structural and mechanical properties of 9R diamond and 12R diamond have been investigated by using the first-principles calculations. The elastic constants, bulk modulus and Young’s modulus at various pressures have been investigated. The elastic anisotropy under pressure from 0 to 100 GPa has been studied. From our calculations, we found that 9R diamond and 12R diamond have similar high elastic constants and elastic modulus as lonsdaleite and diamond. The detailed ideal strength calculations show that 9R diamond and 12R diamond are intrinsic superhard materials.

Uniaxial loading tests of copper with inter-atomic potential finite-element model are carried out to determine the corresponding ideal tension and compression strength using the modified Born stability criteria. The influence of biaxial stresses applied perpendicularly to the [100] loading axis, on the ideal strength is investigated, and tension-compression asymmetry in ideal strength under [100] loading is also studied. The results suggest that asymmetry for yielding strength of [100] nanowires may result from anisotropic character of crystal instability. Moreover, the results also reveal that the critical resolved shear stress in the direction of slip is not an accurate criterion for the ideal strength since it cannot capture the dependence on the loading conditions and hydrostatic stress components for the ideal strength.