Three ab initio calculations of the theoretical tensile strength of an ideal crystalline metal (f.c.c. Cu) are presented. The first two employ a full band-theoretic approach to compute the cohesive energy as a function of uniaxial lattice deformation. One of these is based on non-self-consistent KKR calculations using the muffin-tin approximation. The other uses the self-consistent augmented spherical wave (ASW) method. The third calculation is based on a new, non-empirical pair potential φ that can be expressed formally in terms of the cohesive energy E and can be evaluated if E is known as a function of the nearest-neighbour distance r1. The theoretical tensile strengths obtained using these three approaches differ by about 40%, but all are consistent with available measurements.
|Number of pages
|Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
|Published - Feb 1980