First-principles calculations of the theoretical tensile strength of copper
- 1 February 1980
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine A
- Vol. 41 (2) , 251-259
- https://doi.org/10.1080/01418618008236140
Abstract
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 r 1. The theoretical tensile strengths obtained using these three approaches differ by about 40%, but all are consistent with available measurements.Keywords
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