TY - JOUR

T1 - First-principles calculations of the theoretical tensile strength of copper

AU - Esposito, E.

AU - Carlsson, A. E.

AU - Ling, David D.

AU - Ehrenreich, H.

AU - Gelatt, C. D.

PY - 1980/2

Y1 - 1980/2

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0000771735&partnerID=8YFLogxK

U2 - 10.1080/01418618008236140

DO - 10.1080/01418618008236140

M3 - Article

AN - SCOPUS:0000771735

SN - 0141-8610

VL - 41

SP - 251

EP - 259

JO - Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties

JF - Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties

IS - 2

ER -