TY - JOUR
T1 - Simple N-body potentials for the noble metals and nickel
AU - Ackland, Graeme
AU - Vitek, Vasek
AU - Tichy, G.
AU - Finnis, M.W.
N1 - Cited By (since 1996):325
Export Date: 22 November 2013
Source: Scopus
PY - 1987/12
Y1 - 1987/12
N2 - Using the approach of Finnis and Sinclair, N-body potentials for copper, silver, gold and nickel have been constructed. The total energy is regarded as consisting of a pair-potential part and a many body cohesive part. Both these parts are functions of the atomic separations only and are represented by cubic splines, fitted to various bulk properties. For the noble metals, the pair-potentials were fitted at short range to pressure-volume relationships calculated by Christensen and Heine so that interactions at separations smaller than that of the first-nearest neighbours can be treated in this scheme. Using these potentials, point defects, surfaces (including the surface reconstructions) and grain boundaries have been studied and satisfactory agreement with available experimental data has been found.
AB - Using the approach of Finnis and Sinclair, N-body potentials for copper, silver, gold and nickel have been constructed. The total energy is regarded as consisting of a pair-potential part and a many body cohesive part. Both these parts are functions of the atomic separations only and are represented by cubic splines, fitted to various bulk properties. For the noble metals, the pair-potentials were fitted at short range to pressure-volume relationships calculated by Christensen and Heine so that interactions at separations smaller than that of the first-nearest neighbours can be treated in this scheme. Using these potentials, point defects, surfaces (including the surface reconstructions) and grain boundaries have been studied and satisfactory agreement with available experimental data has been found.
U2 - 10.1080/01418618708204485
DO - 10.1080/01418618708204485
M3 - Article
SN - 0141-8610
VL - 56
SP - 735
EP - 756
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 - 6
ER -